3-amino-N-(4-bromophenyl)propanamide hydrochloride

• ChemBase ID: 124214
• Molecular Formular: C9H12BrClN2O
• Molecular Mass: 279.56138
• Monoisotopic Mass: 277.98215269
• SMILES: C(=O)(Nc1ccc(Br)cc1)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C9H11BrN2O.ClH/c10-7-1-3-8(4-2-7)12-9(13)5-6-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: XNTHPUDCCNQKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-bromophenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(4-bromophenyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(4-bromophenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD12912923
• PubChem SID: 162218567
• PubChem CID: 45791833

CALCULATED PROPERTIES

• Acid pKa: 14.07987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6414334
• LogD (pH = 7.4): -0.41860145
• Log P: 1.2925917
• Molar Refractivity: 56.6029 cm^3
• Polarizability: 21.376886 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%
• Salt Data: HCl