3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrochloride

• ChemBase编号: 143951
• 分子式: C6H9ClN2O2S
• 平均质量: 208.66586
• 单一同位素质量: 208.00732622
• SMILES: c1c(nc(s1)N)CCC(=O)O.Cl
• Canonical SMILES: Nc1nc(cs1)CCC(=O)O.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c7-6-8-4(3-11-6)1-2-5(9)10;/h3H,1-2H2,(H2,7,8)(H,9,10);1H
• InChIKey: XGWQVCKBRDQEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrochloride
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)propanoic acid hydrochloride
• 别名: 3-(2-Amino-1,3-thiazol-4-yl)propanoic acid hydrochloride

登记号

• MDL号: MFCD13186030
• PubChem SID: 162238168
• PubChem CID: 47000707

理论计算性质

• Acid pKa: 3.210383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.060453
• LogD (pH = 7.4): -2.430133
• Log P: -0.89589685
• 摩尔折射率: 40.9249 cm^3
• 极化性: 15.412821 Å^3
• 极化表面积: 76.21 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): C6H9ClN2O2S

详细说明

Sigma Aldrich - CBR00812

Other Notes
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