4-(1H-1,2,4-triazol-1-yl)butanoic acid hydrochloride

• ChemBase编号: 143926
• 分子式: C6H10ClN3O2
• 平均质量: 191.6155
• 单一同位素质量: 191.04615426
• SMILES: c1ncn(n1)CCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCn1cncn1.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c10-6(11)2-1-3-9-5-7-4-8-9;/h4-5H,1-3H2,(H,10,11);1H
• InChIKey: UHLFJHYFXFEWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,4-triazol-1-yl)butanoic acid hydrochloride
• IUPAC传统名: 4-(1,2,4-triazol-1-yl)butanoic acid hydrochloride
• 别名: 4-(1H-1,2,4-Triazol-1-yl)butanoic acid hydrochloride

登记号

• MDL号: MFCD13186040
• PubChem SID: 162238143
• PubChem CID: 53398849

理论计算性质

• Acid pKa: 3.7487051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0839796
• LogD (pH = 7.4): -3.588318
• Log P: -0.45661202
• 摩尔折射率: 49.6745 cm^3
• 极化性: 14.244405 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H10ClN3O2

详细说明

Sigma Aldrich - CBR00744

Other Notes
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