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

• ChemBase编号: 257932
• 分子式: C13H14ClNO4S
• 平均质量: 315.77256
• 单一同位素质量: 315.03320661
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)O.Cl
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)O)C.Cl
• InChI: InChI=1S/C13H13NO4S.ClH/c1-7-11(13(15)16)19-12(14-7)8-4-5-9(17-2)10(6-8)18-3;/h4-6H,1-3H3,(H,15,16);1H
• InChIKey: IOGVLOURIDAQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid hydrochloride
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid hydrochloride
• 别名: 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid hydrochloride

登记号

• MDL号: MFCD11505570
• PubChem SID: 164313842
• PubChem CID: 43810729

理论计算性质

• Acid pKa: 3.0777128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13334702
• LogD (pH = 7.4): -1.2024852
• Log P: 2.2628589
• 摩尔折射率: 80.9262 cm^3
• 极化性: 27.577576 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.658

产品相关信息

• 纯度: 95%