6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid

• ChemBase编号: 6013
• 分子式: C12H9F2O5P
• 平均质量: 302.1674274
• 单一同位素质量: 302.01556646
• SMILES: C(c1ccc2c(ccc(C(=O)O)c2)c1)(F)(F)P(=O)(O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F
• InChI: InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
• InChIKey: NKGNOWNPXBURRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid
• IUPAC传统名: 6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid
• 别名: 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 99444868; 160969438
• PubChem CID: 1854

理论计算性质

JChem

• Acid pKa: 0.49095637
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9620361
• LogD (pH = 7.4): -4.074547
• Log P: 1.8732167
• 摩尔折射率: 66.4863 cm^3
• 极化性: 25.815 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -3.01
• 溶解度: 2.94e-01 g/l

详细说明

DrugBank - DB08397

Drug information: experimental