[2-(4-methylphenoxy)ethyl]phosphinate

• ChemBase编号: 4756
• 分子式: C9H12O3P-
• 平均质量: 199.163541
• 单一同位素质量: 199.05240587
• SMILES: c1cc(ccc1OCCP(=O)[O-])C
• Canonical SMILES: Cc1ccc(cc1)OCCP(=O)[O-]
• InChI: InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1
• InChIKey: SATOOOGJLDLPLZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(4-methylphenoxy)ethyl]phosphinate
• IUPAC传统名: 2-(4-methylphenoxy)ethylphosphinate
• 别名: 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

登记号

• PubChem SID: 160968188; 99443574
• PubChem CID: 6398373; 5287517

理论计算性质

JChem

• Acid pKa: 2.1965208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0750842
• LogD (pH = 7.4): -1.112304
• Log P: 1.151
• 摩尔折射率: 49.9283 cm^3
• 极化性: 20.085356 Å^3
• 极化表面积: 49.36 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: 1.29
• LOG S: -2.11
• 溶解度: 1.67e+00 g/l

详细说明

DrugBank - DB07103

Drug information: experimental