2-(methylamino)-2-(thiophen-2-yl)acetic acid hydrochloride

• ChemBase编号: 143678
• 分子式: C7H10ClNO2S
• 平均质量: 207.6778
• 单一同位素质量: 207.01207725
• SMILES: CNC(c1cccs1)C(=O)O.Cl
• Canonical SMILES: CNC(c1cccs1)C(=O)O.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-8-6(7(9)10)5-3-2-4-11-5;/h2-4,6,8H,1H3,(H,9,10);1H
• InChIKey: FTZQHWYLRWFTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-2-(thiophen-2-yl)acetic acid hydrochloride
• IUPAC传统名: (methylamino)(thiophen-2-yl)acetic acid hydrochloride
• 别名: (Methylamino)(2-thienyl)acetic acid hydrochloride

登记号

• MDL号: MFCD18483572
• PubChem SID: 162237895
• PubChem CID: 50944369

理论计算性质

• Acid pKa: 1.9813277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3357034
• LogD (pH = 7.4): -1.3404291
• Log P: -1.3357627
• 摩尔折射率: 42.0258 cm^3
• 极化性: 16.5922 Å^3
• 极化表面积: 49.33 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): C7H10ClNO2S

详细说明

Sigma Aldrich - CBR00942

Other Notes
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