2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 308712
• 分子式: C7H10N2O2S
• 平均质量: 186.2315
• 单一同位素质量: 186.04629857
• SMILES: c1(nc(sc1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2S/c1-9(2)3-6-8-5(4-12-6)7(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: AKNVFSITWXYYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid
• 别名: 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid

登记号

• CAS号: 221323-50-8
• MDL号: MFCD11913655

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0241227
• LogD (pH = 7.4): -2.3700676
• Log P: -2.0187395
• 摩尔折射率: 46.0203 cm^3
• 极化性: 17.589521 Å^3
• 极化表面积: 53.43 Å^2