4-[hydroxy(2H3)methylphosphoryl]butanoic acid

• ChemBase编号: 166056
• 分子式: C5H11O4P
• 平均质量: 166.112201
• 单一同位素质量: 166.03949546
• SMILES: P(=O)(CCCC(=O)O)(O)C
• Canonical SMILES: OC(=O)CCCP(=O)(O)C
• InChI: InChI=1S/C5H11O4P/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)(H,8,9)
• InChIKey: AKAIYXRPMRQJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid
• IUPAC传统名: 4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid
• 别名: 4-(Hydroxymethylphosphinyl)-butanoic Acid-d3; Desamino Glufosinate-d3

登记号

• PubChem SID: 162260189
• PubChem CID: 71315535

理论计算性质

• Acid pKa: 2.0120373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0547338
• LogD (pH = 7.4): -5.8600135
• Log P: -1.0948
• 摩尔折射率: 36.5549 cm^3
• 极化性: 14.385641 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - D288462

Phosphinothricin metabolite.

参考文献

• Komossa, D. et al.: Pestic. Biochem. Phys. 43, 95 (1992)