4-arsorosoaniline

• ChemBase ID: 160397
• Molecular Formular: C6H7AsNO
• Molecular Mass: 184.04748
• Monoisotopic Mass: 183.97435985
• SMILES: c1cc(ccc1[AsH]=O)N
• Canonical SMILES: O=[AsH]c1ccc(cc1)N
• InChI: InChI=1S/C6H6AsNO/c8-6-3-1-5(7-9)2-4-6/h1-4H,8H2
• InChIKey: VOLTUGUMYQENMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-arsorosoaniline
• IUPAC Traditional name: 4-arsorosoaniline
• Synonyms: (p-Aminophenyl)arsenoxide; 4-Arsenosobenzenamine; NSC 10876; p-Arsenosoaniline; PAPAO; p-Aminophenyl Arsenoxide

Database IDs

• CAS Number: 1122-90-3
• PubChem SID: 162254532
• PubChem CID: 14290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8901072
• LogD (pH = 7.4): 0.8910875
• Log P: 0.8911
• Molar Refractivity: 31.6176 cm^3
• Polarizability: 15.241417 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 98-108°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A622500

A useful reagent for the study of 2-oxoacid dehydrogenase multienzyme complexes.

REFERENCES

• Stevenson, et al.: Biochemistry, 17, 11, 2191 (1978)