2-amino-3-bromobenzamide

• ChemBase ID: 289390
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: NC(=O)c1c(N)c(Br)ccc1
• Canonical SMILES: NC(=O)c1cccc(c1N)Br
• InChI: InChI=1S/C7H7BrN2O/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H2,10,11)
• InChIKey: LBTYNQNVZNPATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromobenzamide
• IUPAC Traditional name: 2-amino-3-bromobenzamide
• Synonyms: 2-Amino-3-bromobenzamide

Database IDs

• CAS Number: 437998-34-0
• MDL Number: MFCD18389343
• PubChem SID: 180674921
• PubChem CID: 22931092

CALCULATED PROPERTIES

• Acid pKa: 14.632953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4136434
• LogD (pH = 7.4): 1.4137119
• Log P: 1.4137127
• Molar Refractivity: 47.4596 cm^3
• Polarizability: 17.229404 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%