3-amino-N-(5-bromopyridin-2-yl)benzamide

• ChemBase ID: 267042
• Molecular Formular: C12H10BrN3O
• Molecular Mass: 292.1313
• Monoisotopic Mass: 291.00072396
• SMILES: C(=O)(Nc1ncc(Br)cc1)c1cc(N)ccc1
• Canonical SMILES: Brc1ccc(nc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H10BrN3O/c13-9-4-5-11(15-7-9)16-12(17)8-2-1-3-10(14)6-8/h1-7H,14H2,(H,15,16,17)
• InChIKey: WMPVJUVITZVYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-bromopyridin-2-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(5-bromopyridin-2-yl)benzamide
• Synonyms: 3-amino-N-(5-bromopyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD11184844
• PubChem SID: 164322952
• PubChem CID: 28893294

CALCULATED PROPERTIES

• Acid pKa: 10.26854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.380904
• LogD (pH = 7.4): 2.3811736
• Log P: 2.3817425
• Molar Refractivity: 72.0713 cm^3
• Polarizability: 25.985598 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%