2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 117967
• 分子式: C7H10N2O2S
• 平均质量: 186.2315
• 单一同位素质量: 186.04629857
• SMILES: c1(sc(nc1C)N(C)C)C(=O)O
• Canonical SMILES: CN(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C7H10N2O2S/c1-4-5(6(10)11)12-7(8-4)9(2)3/h1-3H3,(H,10,11)
• InChIKey: AWFVJEVQVOMTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(dimethylamino)-4-methylthiazole-5-carboxylic acid; 2-(Dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

登记号

• CAS号: 162650-62-6
• MDL号: MFCD09996843
• PubChem SID: 162091115
• PubChem CID: 23509747

理论计算性质

• Acid pKa: 3.8911502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27072456
• LogD (pH = 7.4): -1.8735662
• Log P: 1.3457249
• 摩尔折射率: 46.8001 cm^3
• 极化性: 17.149088 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99 - 101°C
• 分配系数: 1.055
• 疏水性(logP): 1.556

产品相关信息

• 纯度: 95%; 95+%