(carboxymethyl)trimethylarsanium bromide

• ChemBase ID: 160824
• Molecular Formular: C5H12AsBrO2
• Molecular Mass: 258.97318
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (carboxymethyl)trimethylarsanium bromide
• IUPAC Traditional name: (carboxymethyl)trimethylarsanium bromide
• Synonyms: (Carboxymethyl)trimethylarsonium Bromide; NSC 274266; Arsenobetaine Bromide

Database IDs

• CAS Number: 71642-15-4
• PubChem SID: 162254959
• PubChem CID: 24197807

CALCULATED PROPERTIES

• Acid pKa: 2.8996134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6255232
• LogD (pH = 7.4): -2.6784253
• Log P: 0.9413
• Molar Refractivity: 28.4286 cm^3
• Polarizability: 14.846031 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A778500

Arsenobetaine 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 in a new NIST frozen h

REFERENCES

• 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)