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

• ChemBase编号: 169686
• 分子式: C5H13ClNO4P
• 平均质量: 217.587781
• 单一同位素质量: 217.02707221
• SMILES: P(=O)(CCC(N)C(=O)O)(O)C.Cl
• Canonical SMILES: OC(=O)C(CCP(=O)(O)C)N.Cl
• InChI: InChI=1S/C5H12NO4P.ClH/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H
• InChIKey: GCZPTWOGXDBENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid hydrochloride
• IUPAC传统名: 2-amino-4-[hydroxy(^2H₃)methylphosphoryl]butanoic acid hydrochloride
• 别名: 2-Amino-4-(hydroxymethylphosphinyl)butanoic Acid Hydrochloride; DL-Phosphinothricin Hydrochloride; Glufosinate-d3 Hydrochloride

登记号

• PubChem SID: 162263818
• PubChem CID: 71317104

理论计算性质

• Acid pKa: 1.8575279
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.220079
• LogD (pH = 7.4): -7.120854
• Log P: -3.7824583
• 摩尔折射率: 39.661 cm^3
• 极化性: 15.907188 Å^3
• 极化表面积: 100.62 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: Water
• 外观: White Solid
• 熔点: 188-191°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G596952

Labelled Glufosinate (G596952). Used as a herbicide.

参考文献

• Abbas, H., et al.: J. Agric. Food Chem., 50, 5246 (2002)
• Gower, S., et al.: Weed Tech., 17, 821 (2002)
• Thelen, K., et al.: Crop Sci., 47, 2098 (2002)