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

• ChemBase ID: 234873
• Molecular Formular: C9H12BrClN2O
• Molecular Mass: 279.56138
• Monoisotopic Mass: 277.98215269
• SMILES: N(c1c(cc(cc1)Br)C)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1C)Br.Cl
• InChI: InChI=1S/C9H11BrN2O.ClH/c1-6-4-7(10)2-3-8(6)12-9(13)5-11;/h2-4H,5,11H2,1H3,(H,12,13);1H
• InChIKey: JCUUVFSHVQHCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07287971
• PubChem SID: 164290783
• PubChem CID: 16245209

CALCULATED PROPERTIES

• Acid pKa: 13.596432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8040548
• LogD (pH = 7.4): 0.8903525
• Log P: 1.5690004
• Molar Refractivity: 56.9447 cm^3
• Polarizability: 21.306328 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%
• Salt Data: HCl