4-bromo-2-(pyridine-2-carbonyl)aniline

• ChemBase ID: 159853
• Molecular Formular: C12H9BrN2O
• Molecular Mass: 277.11666
• Monoisotopic Mass: 275.98982492
• SMILES: c1cccc(n1)C(=O)c1cc(ccc1N)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1ccccn1)N
• InChI: InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2
• InChIKey: KHVZPFKJBLTYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(pyridine-2-carbonyl)aniline
• IUPAC Traditional name: 4-bromo-2-(pyridine-2-carbonyl)aniline
• Synonyms: 2-Amino-5-bromophenyl 2-pyridyl Ketone; 2-Amino-5-bromophenyl-2-pyridylmethanone; 2-(2-Amino-5-bromobenzoyl)pyridine

Database IDs

• CAS Number: 1563-56-0
• PubChem SID: 162253988
• PubChem CID: 73807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1901574
• LogD (pH = 7.4): 3.1905978
• Log P: 3.1906035
• Molar Refractivity: 66.4278 cm^3
• Polarizability: 24.984022 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 99-101°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A601785

Intermediate in the preparation of Bromazepam.

REFERENCES

• Panderi, I., et al.: J. Pharm. Biomed. Anal., 17, 327 (1998)
• El-Haj, B., et al.: J. Anal. Toxicol., 25, 316 (1998)
• Hansen, S., et al.: J. Pharm. Biomed. Anal., 39, 322 (1998)