(carboxymethyl)(2H3)methyldimethylarsanium bromide

• ChemBase编号: 160825
• 分子式: C5H12AsBrO2
• 平均质量: 258.97318
• 单一同位素质量: 257.92366262
• SMILES: C([As+](C)(C)C)C(=O)O.[Br-]
• Canonical SMILES: OC(=O)C[As+](C)(C)C.[Br-]
• InChI: InChI=1S/C5H11AsO2.BrH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
• InChIKey: MJHCMTTVEWKRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (carboxymethyl)(^2H₃)methyldimethylarsanium bromide
• IUPAC传统名: (carboxymethyl)(^2H₃)methyldimethylarsanium bromide
• 别名: (Carboxymethyl)trimethylarsonium-d3 Bromide; NSC 274266-d3; Arsenobetaine-d3 Bromide

登记号

• PubChem SID: 162254960
• PubChem CID: 71313494

理论计算性质

• Acid pKa: 2.8996134
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6255232
• LogD (pH = 7.4): -2.6784253
• Log P: 0.9413
• 摩尔折射率: 28.4286 cm^3
• 极化性: 14.846031 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A778502

Labelled Arsenobetaine (A778500). It was first reported as a natural constituent of lobster in 1977, and although subsequent work has demonstrated its presence in a wide range of marine and terrestrial organisms. Seven arsenic species have been quantified

参考文献

• Bruce, S., et al.: Toxicol. Lett., 137, 23 (2003)
• Csanaky, I., et al.: Toxicology, 183, 77 (2003)
• Verdon, C., et al.: Anal. Bioanal. Chem., 393, 939 (2003)