2-amino-N-(3-bromophenyl)acetamide

• ChemBase ID: 247802
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(Nc1cc(Br)ccc1)CN
• Canonical SMILES: NCC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C8H9BrN2O/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: XNBBFUUGTXSLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-bromophenyl)acetamide
• IUPAC Traditional name: 2-amino-N-(3-bromophenyl)acetamide
• Synonyms: 2-amino-N-(3-bromophenyl)acetamide

Database IDs

• MDL Number: MFCD09724303
• PubChem SID: 164303712
• PubChem CID: 22690414

CALCULATED PROPERTIES

• Acid pKa: 13.282992
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3174782
• LogD (pH = 7.4): 0.37692362
• Log P: 1.055579
• Molar Refractivity: 51.9035 cm^3
• Polarizability: 19.562796 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.371

Product Information

• Purity: 95%