3-benzoylpyridin-2-amine

• ChemBase ID: 159827
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1cnc(c(c1)C(=O)c1ccccc1)N
• Canonical SMILES: Nc1ncccc1C(=O)c1ccccc1
• InChI: InChI=1S/C12H10N2O/c13-12-10(7-4-8-14-12)11(15)9-5-2-1-3-6-9/h1-8H,(H2,13,14)
• InChIKey: KROYVOKHXIFHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylpyridin-2-amine
• IUPAC Traditional name: 3-benzoylpyridin-2-amine
• Synonyms: (2-Amino-3-pyridinyl)phenyl-methanone; 2-Amino-3-pyridyl Phenyl Ketone; 2-Amino-3-benzoylpyridine

Database IDs

• CAS Number: 3810-10-4
• PubChem SID: 162253962
• PubChem CID: 12711129

CALCULATED PROPERTIES

• Acid pKa: 19.9491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2859795
• LogD (pH = 7.4): 2.6236188
• Log P: 2.630458
• Molar Refractivity: 59.4905 cm^3
• Polarizability: 22.223944 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A593800

Intermediate in the preparation of azepine derivatives

REFERENCES

• Andres, J., et al.: Bioorg. Med. Chem. Lett., 12, 3573 (2002)
• Hasegawa, H., et al.: Chem. Pharm. Bull., 53, 1236 (2002)