Theophylline 茶碱

CAS 58-55-9 MFCD00079619

化学结构图

58-55-9
SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O

化学属性

Mol. FormulaC7H8N4O2
Mol. Weight180
Melting Point274-275
SolubilitySoluble in water (8.3 g/l) at 20 °C, 0.1 M NaOH, 0.1 M HCl, ethanol (moderately), DMSO, alkali hydroxides, ammonia, dilute hyrochloric acid, nitric acid, dilute aqueous acid, and dilute aqueous base.
Density1.465
Flash Point11 °C
Appearance (大鼠、经口)300mg/kg。 powder 50 白色结晶或结晶性粉末，无臭、味苦。Mp270-274℃。常温下溶于水 (1：120)、乙醇(1：18)、氯仿(1：86)、氢氧化碱液、氨水、稀盐酸和稀硝酸中，微溶于乙醚。中等毒，LD
Stability对空气敏感

别名和识别编码

Chemical NameTheophylline
CAS Number58-55-9
Synonym 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione 1,3-Dimethylxanthine 1H-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl- 3,7-dihydro-1,3-dimethyl-1h-purine-6-dione 6-dione,3,7-dihydro-1,3-dimethyl-1H-Purine-2 Acet-theocin Aerolate III Austyn CAFFEINE IMP A Diphyllin Doraphyllin Dy Elixex Elixophylline GS 2591A Quibron-T Slo-Phyllin THEOPHYLINE Tefamin Teofyllamin Theacitin Theo-Dur Theodel Theofol Theolair Theona P X 115 Xantivent euphylong parkophyllin theophylline {} {} {} {} {Ch {} {} {} { {} {} {} {} { {} {} {} {} {Chemicalbook}
MDL NumberMFCD00079619
EC Number200-385-7
Beilstein Registry Number26(2)263
PubChem Substance ID2153
Chemical Name Translation茶碱
Merck Number9285
Reaxys-RN13463
Wiswesser Line NotationT56 BM DN FNVNVJ F1 H1
LabNetwork Molecule IDLN00223847
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
信息真实价格透明    资金保障    专业采购外包团队在线服务   
信息真实价格透明    资金保障    专业采购外包团队在线服务   
品牌质保精细包装    现货库存    一流品牌服务   

分类

  • {SNA} Approved Therapeutics/Drug Candidates,
  • {uni_hamburg} no charge; nitrogen heterocycle; aromatic; large ring; fused rings; 5ring; 6ring; 9ring; urea; amide; lactame; 1fragment
  • {SNA} Analytical Standards, Pharmacopeia Metrological Institutes Standards, USP Standards, USP Standards S - T, 分析/色谱
  • {SNA} Analytical S
  • {Chemicalbook} 生物化学品: 生化试剂: 生物碱
  • {SNA} Approved Therapeutics/Drug Candidates, Bioactive Small Molecule Alphabetical Index, Cyclic Nucleotide Metabolism, Diversification Ready Pharma-Developed Compounds, Forest Labs, G Proteins and Cyclic Nucleotides, Phosphodiesterase Inhibitors, Phytochemicals by Plant (Food/Spice/Herb), T, Theobroma cacao (Chocolate), 生物活性小分子, 细胞信号转导和神经科学, 细胞生物学, 营养研究
  • {SNA}
  • {SNA} Analytical Standards, EP Standards, EP Standards S - T,
  • {SNA} Analytical Standards,

产品应用

  • 磷酸二酯酶抑制剂。

相关文献及参考

  • [2]. Marques LJ, et al. Pentoxifylline inhibits TNF-alpha production from human alveolar macrophages. Am J Respir Crit Care Med. 1999 Feb;159(2):508-11.
  • [3]. Daly JW, et al. Adenosine receptors: development of selective agonists and antagonists. Prog Clin Biol Res. 1987;230:41-63.
  • Cohen, J.L., et al.: Anal. Profiles Drug Subs., 4, 466 (1975),
  • Linden, et al., Characterization of human A(2B) adenosine receptors: radioligand binding, western blotting, and coupling to G(q) in human embryonic kidney 293 cells and HMC-1 mast cells. Mol. Pharmacol. 56 , 705-713, (1999)
  • Merck 14 ,9285
  • Merck:9285
  • Merck:9285 Beilstein: 26,IV,2331
  • Reuter, et al., Phosphodiesterase inhibitors prevent NSAID enteropathy independently of effects on TNF-alpha release. Am. J. Physiol. 277 , G8478-G8454, (1999) 摘要
  • Short: EINECS
  • Short: IV/8A
  • Svedmyr, K., et al.: Allergy, 37, 111 (1982),
  • [1]. Deree J, et al. In

安全信息

GHS Symbol
WGK Germany1
Hazard Codes 6.1 Xn Xn,T,F
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Faceshields, Gloves
RTECSXH3850000
Precautionary statements
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P263 Avoid contact during pregnancy/while nursing. 怀孕/哺乳期间避免接触。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P310
  • P301+P310+P330
  • P308+P311
  • P405 Store locked up. 上锁保管。
Signal word Danger
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
UN Number 2811 UN 2811 6.1/PG 3
Packing GroupIII
Hazard Class6.1
Storage condition 充氩保存 2-8°C
Safety Statements
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Human - woman
DOSE/DURATION           : 120 mg/kg/3D-C
TOXIC EFFECTS :
   Cardiac - EKG changes not diagnostic of specified effects
   Biochemical - Metabolism (Intermediary) - other
REFERENCE :
   DICPBB Drug Intelligence and Clinical Pharmacy.  (POB 42435, Cincinnati, OH
   45242)  V.3-    1969-  Volume(issue)/page/year: 16,877,1982

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - woman
DOSE/DURATION           : 130 mg/kg
TOXIC EFFECTS :
   Biochemical - Metabolism (Intermediary) - other
REFERENCE :
   AIMEAS Annals of Internal Medicine.  (American College of Physicians, 4200
   Pine St., Philadelphia, PA 19104)  V.1-    1927-  Volume(issue)/page/year:
   101,457,1984

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - infant
DOSE/DURATION           : 348 mg/kg/4D-I
TOXIC EFFECTS :
   Behavioral - anorexia (human)
   Behavioral - irritability
   Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
   PPHAD4 Pediatric Pharmacology.  (New York, NY)  V.1-5, 1980-86.  For
   publisher information, see DPTHDL.  Volume(issue)/page/year: 5,209,1985

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - woman
DOSE/DURATION           : 281 mg/kg/4W
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
REFERENCE :
   BMJOAE British Medical Journal.  (British Medical Assoc., BMA House,
   Tavistock Sq., London WC1H 9JR, UK)  V.1-    1857- Volume(issue)/page/year:
   281,1322,1980

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Subcutaneo

TYPE

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Lung
DOSE/DURATION           : 360 mg/L
REFERENCE :
   SNSHBT Senshokutai.  Chromosome.  (Sensyokutai Gakkai, Kaokusai Kirisutokyo
   Daigaku, Mitaka, Tokyo-to, Japan)  No.1-    1946-    A

TYPE OF TEST            : DNA inhibition
TEST SYSTEM             : Human Cells - not otherwise specified
DOSE/DURATION           : 4 mmol/L
REFERENCE :
   BIOJAU Biophysical Journal.  (Rockefeller Univ. Press, 1230 York Ave., New
   York, NY 10021) V.1-    1960-  Volume(issue)/page/year: 35,665,1981

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 150 mg/L
REFERENCE :
   CSHSAZ Cold Spring Harbor Symposia on Quantitative Biology.  (Cold Spring
   Harbor Laboratory, POB 100, Cold Spring Harbor, NY 11724)  V.1-    1933-
   Volume(issue)/page/year: 16,337,1952

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Human Embryo
DOSE/DURATION           : 360 mg/L
REFERENCE :
   SNSHBT Senshokutai.  Chromosome.  (Sensyokutai Gakkai, Kaokusai Kirisutokyo
   Daigaku, Mitaka, Tokyo-to, Japan)  No.1-    1946-    Adopted new numbering
   in 1976.  Volume(issue)/page/year: (20),574,1980

TYPE OF TEST            : Unscheduled DNA synthesis
TEST SYSTEM             : Human Cells - not otherwise specified
DOSE/DURATION           : 1 mmol/L
REFERENCE :
   BIOJAU Biophysical Journal.  (Rockefeller Univ. Press, 1230 York Ave., New
   York, NY 10021) V.1-    1960-  Volume(issue)/page/year: 35,665,1981

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Microorganism - not otherwise specified
DOSE/DURATION           : 6000 ppm
REFERENCE :
   NATUAS Nature.  (Nature Subscription Dept., POB 1018, Manasguan, NJ 08736)
   V.1-    1869-  Volume(issue)/page/year: 162,573

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 175 mg/kg
SEX/DURATION            : female 13 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Specific Developmental Abnormalities - craniofacial
   (including nose and tongue)
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
   Reproductive - Specific Developmental Abnormalities - body wall
REFERENCE :
   OFAJAE Okajimas Folia Anatomica Japonica.  (Keio Univ., School of Medicine,
   Dept.

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 75335 mg/kg
SEX/DURATION            : male 95 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
   sperm morphology, motility, and count)
REFERENCE :
   FAATDF Fundamental and Applied Toxicology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1981-  Volume(issue)/page/year:
   10,525,1988

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 200 mg/kg
SEX/DURATION            : female 13 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
   Reproductive - Specific Developmental Abnormalities - other developmental
   abnormalities
REFERENCE :
   OFAJAE Okajimas Folia Anatomica Japonica.  (Keio Univ., School of Medicine,
   Dept. of Anatomy, 35 Shinano-machi, Shinjuku-ku, Tokyo 160, Japan)  V.14-
   1936-  Volume(issue)/page/year: 46,167,1969

其他信息

  • 参考质量标准:摩尔吸收系数(ε)≥9500，纸色谱合格，检测酸度、干燥失重及灼烧残渣等杂质含量。
  • 方法二:1，3-二甲基-4-氨基-5-甲酰胺基脲嘧啶与氢氧化钠溶液在90-95℃反应，制得茶碱粗品，经热水重结晶、活性炭脱色得成品。
  • Sigma Aldrich:58-55-9(sigmaaldrich)
  • 方法一:以氰乙酸乙酯和二甲基尿素为原料，经缩合、亚硝化、还原、甲酰化、环合反应得粗品，再重结晶而得。
  • 用途一:用作医药中间体
  • 用途三:甲基嘌呤类药物。具有强心、利尿、扩张冠状动脉、松弛支气管平滑肌和兴奋中枢经系统等作用。主要用于治疗支气管哮喘、肺气肿、支气管炎、心脏性呼吸困难。
  • 茶碱价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 61005337 茶碱;3,7-二氢-1,3-二甲基-1H-嘌呤-2,6-二酮;2,6-二羟基-1,3-二甲基嘌呤 250g 45元 2011/08/23 61005380 茶碱;3,7-二氢-1,3-二甲基-1H-嘌呤-2,6-二酮;2,6-二羟基-1,3-二甲基嘌呤 50g 327.6元 2010/06/21 250310010 茶碱 Theophylline 99+%, anhydrous 1 KG 2049元
  • 下游产品:1,3-二甲基尿酸 --> 8-溴茶碱 --> 多索茶碱 --> 1,3-二甲基-8-硝基-1H-嘌呤2,6(3H,9H)-二酮 --> 氨茶碱 --> 胆茶碱
  • 水溶性8.3g/L(20℃)，1克能溶于120毫升水，80毫升乙醇,约110毫升氯仿,溶于热水、氢氧化碱溶液和氨水，也溶于稀盐酸及硝酸，难溶于醚。
  • 图谱信息:茶碱(58-55-9)红外图谱(IR1) 茶碱(58-55-9)红外图谱(IR2) 茶碱(58-55-9)质谱(MS) 茶碱(58-55-9)核磁图( 13 CNMR) 茶碱(58-55-9)核磁图( 1 HNMR)
  • F:10-23
  • color:white
  • MOL 文件:58-55-9.mol
  • 上游原料:氰乙酸乙酯 --> 脲嘧啶
  • 用途四:磷酸二酯酶抑制剂。
  • MSDS 信息:1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine(58-55-9).msds
  • Acros Organics:茶碱/1,3-二甲基黄嘌呤 Theophylline, anhydrous, 99+%(58-55-9)
  • 用途二:生化研究，咖啡因等药物合成中间体。

系列性分类

  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Bioactive Small Molecules - Cell Biology
  4. T - Bioactive Small Molecules
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Pharmaceutical Standards - Chromatography
  5. Pharmaceutical Secondary Standards - Pharmaceutical Standards
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. T - Alphabetic
  5. TF - TO - T
  1. Life Science 生命科学
  2. Biochemicals and Reagents 生化试剂
  3. Enzymes, Inhibitors, and Substrates - Biochemicals and Reagents
  4. Enzyme Inhibitors - Enzymes, Inhibitors, and Substrates
  5. Enzyme Inhibitors by Type - Enzyme Inhibitors
  6. Substrate Analogs - Enzyme Inhibitors by Type
  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Cell Signaling and Neuroscience - Cell Biology
  4. G Proteins and Cyclic Nucleotides - Cell Signaling and Neuroscience
  5. Cyclic Nucleotide Metabolism - G Proteins and Cyclic Nucleotides
  6. Phosphodiesterase Inhibitors - Cyclic Nucleotide Metabolism
  1. Life Science 生命科学
  2. Cell Biology 细胞生物学
  3. Cell Signaling and Neuroscience - Cell Biology
  4. G Proteins and Cyclic Nucleotides - Cell Signaling and Neuroscience
  5. Cyclic Nucleotide Metabolism - G Proteins and Cyclic Nucleotides
  6. Phosphodiesterase Inhibitors - Cyclic Nucleotide Metabolism
  1. Life Science 生命科学
  2. Biochemicals and Reagents 生化试剂
  3. Enzymes, Inhibitors, and Substrates - Biochemicals and Reagents
  4. Enzyme Inhibitors - Enzymes, Inhibitors, and Substrates
  5. Enzyme Inhibitors by Type - Enzyme Inhibitors
  6. Other - Enzyme Inhibitors by Type
  1. Life Science 生命科学
  2. Biochemicals and Reagents 生化试剂
  3. Enzymes, Inhibitors, and Substrates - Biochemicals and Reagents
  4. Enzyme Inhibitors - Enzymes, Inhibitors, and Substrates
  5. Enzyme Inhibitors by Type - Enzyme Inhibitors
  6. Other - Enzyme Inhibitors by Type
  1. Life Science 生命科学
  2. Biochemistry / Glyco-Chemistry
  3. Alkaloids
  1. Life Science 生命科学
  2. Biochemicals and Reagents
  3. Enzymes, Inhibitors, and Substrates
  4. Enzyme Inhibitors
  5. Enzyme Inhibitors by Type
  6. Organic Covalent Modifiers
  1. Life Science 生命科学
  2. Biochemicals and Reagents
  3. Cell Signaling and Neuroscience
  4. G Proteins and Cyclic Nucleotides
  5. Cyclic Nucleotide Metabolism
  6. Guanylyl Cyclase Inhibitors
  1. Medical Research Areas
  2. GPCR & G Protein
  3. Adenosine Receptor  (腺苷受体)
  1. Medical Research Areas
  2. Metabolism
  3. Phosphodiesterase (PDE)  (磷酸二酯酶)
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

相关产品推荐