3-chloro-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

• ChemBase编号: 279754
• 分子式: C13H12ClNO4S
• 平均质量: 313.75668
• 单一同位素质量: 313.01755655
• SMILES: n1c(csc1C)COc1c(cc(C(=O)O)cc1OC)Cl
• Canonical SMILES: COc1cc(cc(c1OCc1csc(n1)C)Cl)C(=O)O
• InChI: InChI=1S/C13H12ClNO4S/c1-7-15-9(6-20-7)5-19-12-10(14)3-8(13(16)17)4-11(12)18-2/h3-4,6H,5H2,1-2H3,(H,16,17)
• InChIKey: PGADAXXRYDKVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
• IUPAC传统名: 3-chloro-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
• 别名: 3-chloro-5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid

登记号

• MDL号: MFCD08444857
• PubChem SID: 164335664
• PubChem CID: 16228294

理论计算性质

• Acid pKa: 3.985907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96616423
• LogD (pH = 7.4): -0.6700449
• Log P: 2.321263
• 摩尔折射率: 74.7849 cm^3
• 极化性: 28.8697 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.777

产品相关信息

• 纯度: 95%