2-[(phosphonomethyl)amino](1,2-13C2)acetic acid

• ChemBase编号: 169773
• 分子式: C3H8NO5P
• 平均质量: 172.05179957
• 单一同位素质量: 172.01775356
• SMILES: [13CH2]([15NH]CP(=O)(O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][15NH]CP(=O)(O)O
• InChI: InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/i1+1,3+1,4+1
• InChIKey: XDDAORKBJWWYJS-QZJDPFNNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(phosphonomethyl)amino](1,2-^1^3C₂)acetic acid
• IUPAC传统名: [(phosphonomethyl)amino](^1^3C₂)acetic acid
• 别名: N-(Phosphonomethyl)glycine-13C2,15N; (Carboxymethylamino)methylphosphonic Acid-13C2,15N; Phosphonomethylglycine-13C2,15N; Accord-13C2,15N; Glyphomax-13C2,15N; Rebel Garden-13C2,15N; Roundup Max-13C2,15N; Silglif-13C2,15N; Glyphosate-13C2,15N

登记号

• PubChem SID: 162263905
• PubChem CID: 46780452

理论计算性质

• Acid pKa: -0.58336174
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.5950933
• LogD (pH = 7.4): -7.237245
• Log P: -3.0976436
• 摩尔折射率: 31.3547 cm^3
• 极化性: 12.89791 Å^3
• 极化表面积: 106.86 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 to Off-White Solid
• 熔点: >214°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G765002

Used as a herbicide.

参考文献

• Junghans, M., et al.: Pestic. Manag. Sci., 59, 1101 (2003)
• McCarty, L., et al.: Regul. Toxicol. Pharmacol., 45, 119 (2003)