1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase编号: 143737
• 分子式: C8H11ClN2O2
• 平均质量: 202.63814
• 单一同位素质量: 202.05090528
• SMILES: c1cnn(c1)CC1(CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(CC1)Cn1cccn1.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c11-7(12)8(2-3-8)6-10-5-1-4-9-10;/h1,4-5H,2-3,6H2,(H,11,12);1H
• InChIKey: CHGMNKIQZROTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC传统名: 1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxylic acid hydrochloride
• 别名: 1-(1H-Pyrazol-1-ylmethyl)cyclopropanecarboxylic acid hydrochloride

登记号

• MDL号: MFCD18071232
• PubChem SID: 162237954
• PubChem CID: 50944205

理论计算性质

• Acid pKa: 3.923738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8455138
• LogD (pH = 7.4): -2.4572775
• Log P: 0.6532974
• 摩尔折射率: 53.0187 cm^3
• 极化性: 16.180937 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H11ClN2O2

详细说明

Sigma Aldrich - CBR00901

Other Notes
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