dimethyl 1H-pyrazole-3,5-dicarboxylate 吡唑-3,5-二羧酸二甲酯

CAS 4077-76-3 MFCD00975602

化学结构图

4077-76-3
SMILES: COC(=O)c1cc(C(=O)OC)[nH]n1

化学属性

Mol. FormulaC7H8N2O4
Mol. Weight184.15
Melting Point151-152°C
Boiling Point344°C at 760 mmHg
Flash Point162°C

别名和识别编码

Chemical NameDimethyl 1H-Pyrazole-3,5-dicarboxylate
CAS Number4077-76-3
Alfabeta NameDIMETHYLPYRAZOLEDICARBOXYLATE H135---,
MDL NumberMFCD00975602
Chemical Name Translation吡唑-3,5-二羧酸二甲酯
LabNetwork Molecule IDLN00148746
PubChem Substance ID1484491
InChIInChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
Synonym Dimethyl 1H-pyrazole-3,5-dicarboxylate {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Dimethyl 1H-pyrazole-3,5-dicarboxylate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Dim
Canonical SMILESO=C(C1=NNC(C(OC)=O)=C1)OC
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分类

  • {KO} Esters
  • {KO} AminesSecondaryHeteroNH

安全信息

Warnings IRRITANT
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H312 Harmful in contact with skin 皮肤接触有害
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H332 Harmful if inhaled 吸入有害
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P264+P265
  • 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。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • 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+P312
  • P301+P317
  • P302+P352
  • P304+P312
  • P304+P340
  • P305+P351+P338
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P317
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P332+P317
  • P337+P313
  • P337+P317
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P362+P364
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 5
Y
H-bond Donors
1
H-bond Acceptors
5
Rotatable Bonds
4
LogP
-2.500000000000000e-003

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Pyrazoles 吡唑

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