4-amino-3-bromobenzamide

• ChemBase ID: 257517
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=O)(c1cc(c(cc1)N)Br)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C7H7BrN2O/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H2,10,11)
• InChIKey: JEZZLUBVYLEUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromobenzamide
• IUPAC Traditional name: 4-amino-3-bromobenzamide
• Synonyms: 4-amino-3-bromobenzamide

Database IDs

• MDL Number: MFCD09945359
• PubChem SID: 164313427
• PubChem CID: 12118055

CALCULATED PROPERTIES

• Acid pKa: 14.993083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7634804
• LogD (pH = 7.4): 0.76370984
• Log P: 0.76371276
• Molar Refractivity: 47.4596 cm^3
• Polarizability: 17.227688 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%