5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid

• ChemBase编号: 4955
• 分子式: C12H7F3O4
• 平均质量: 272.1767896
• 单一同位素质量: 272.02964336
• SMILES: OC(=O)c1oc(cc1)c1ccccc1OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)
• InChIKey: PSLFQKRPFOCZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
• IUPAC传统名: 5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
• 别名: 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID

登记号

• PubChem SID: 99443775; 160968387
• PubChem CID: 834826

理论计算性质

JChem

• Acid pKa: 3.1290524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3457692
• LogD (pH = 7.4): 0.23230152
• Log P: 3.6894135
• 摩尔折射率: 53.7891 cm^3
• 极化性: 22.42417 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.42
• LOG S: -3.8
• 溶解度: 4.36e-02 g/l

详细说明

DrugBank - DB07304

Drug information: experimental