2-amino-N-(4-bromo-3-methylphenyl)acetamide hydrochloride

• ChemBase ID: 266705
• Molecular Formular: C9H12BrClN2O
• Molecular Mass: 279.56138
• Monoisotopic Mass: 277.98215269
• SMILES: C(=O)(Nc1cc(c(cc1)Br)C)CN.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(c(c1)C)Br.Cl
• InChI: InChI=1S/C9H11BrN2O.ClH/c1-6-4-7(2-3-8(6)10)12-9(13)5-11;/h2-4H,5,11H2,1H3,(H,12,13);1H
• InChIKey: LKIZJFZJFANOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-bromo-3-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(4-bromo-3-methylphenyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(4-bromo-3-methylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD16040037
• PubChem SID: 164322615
• PubChem CID: 47002800

CALCULATED PROPERTIES

• Acid pKa: 13.4807415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8040576
• LogD (pH = 7.4): 0.8903477
• Log P: 1.5690004
• Molar Refractivity: 56.9447 cm^3
• Polarizability: 21.307074 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%