2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride

• ChemBase编号: 23945
• 分子式: C9H15ClN2O2
• 平均质量: 218.6806
• 单一同位素质量: 218.08220541
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)O)C.Cl
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)O.Cl
• InChI: InChI=1S/C9H14N2O2.ClH/c1-6(2)8-10-4-5-11(8)7(3)9(12)13;/h4-7H,1-3H3,(H,12,13);1H
• InChIKey: IKTHBWNISFMMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)propanoic acid hydrochloride
• 别名: 2-(2-Isopropyl-1H-imidazol-1-yl)propanoic acid monohydrochloride; 2-(2-Isopropyl-imidazol-1-yl)-propionic acid hydrochloride

登记号

• MDL号: MFCD09997557
• PubChem SID: 160987252
• PubChem CID: 46735895

理论计算性质

• Acid pKa: 4.0171413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19517297
• LogD (pH = 7.4): -0.2821417
• Log P: 0.16617921
• 摩尔折射率: 48.1301 cm^3
• 极化性: 18.65221 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H15ClN2O2

详细说明

Sigma Aldrich - CBR01057

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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