[(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid

• ChemBase编号: 2914
• 分子式: C11H11O4P
• 平均质量: 238.176401
• 单一同位素质量: 238.03949546
• SMILES: c1cc2c(cc1)c(ccc2)[C@@H](O)P(=O)(O)O
• Canonical SMILES: O[C@@H](P(=O)(O)O)c1cccc2c1cccc2
• InChI: InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
• InChIKey: AXIBZLYWMBUYRV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: [(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid
• IUPAC传统名: (S)-hydroxy(naphthalen-1-yl)methylphosphonic acid
• 别名: DPI59

登记号

• PubChem SID: 160966361; 46508128
• PubChem CID: 447531

理论计算性质

JChem

• Acid pKa: 1.2189187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.124373
• LogD (pH = 7.4): -1.273027
• Log P: 1.179088
• 摩尔折射率: 59.7355 cm^3
• 极化性: 24.445744 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -2.11
• 溶解度: 1.83e+00 g/l

详细说明

DrugBank - DB03217

Drug information: experimental