methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride

• ChemBase编号: 262389
• 分子式: C6H8Cl2N2O2
• 平均质量: 211.04592
• 单一同位素质量: 209.99628287
• SMILES: c1(n[nH]c(c1Cl)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(c1Cl)C.Cl
• InChI: InChI=1S/C6H7ClN2O2.ClH/c1-3-4(7)5(9-8-3)6(10)11-2;/h1-2H3,(H,8,9);1H
• InChIKey: TXWPUXHBERRAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride
• IUPAC传统名: methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride
• 别名: methyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate hydrochloride

登记号

• MDL号: MFCD13195853
• PubChem SID: 164318299
• PubChem CID: 45792056

理论计算性质

• Acid pKa: 9.817498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2703425
• LogD (pH = 7.4): 1.2687461
• Log P: 1.2703631
• 摩尔折射率: 41.3532 cm^3
• 极化性: 15.3905115 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.238

产品相关信息

• 纯度: 95%