3-amino-N-(5-bromo-2-methylphenyl)propanamide hydrochloride

• ChemBase ID: 266551
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: c1(NC(=O)CCN)cc(ccc1C)Br.Cl
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCN)Br.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c1-7-2-3-8(11)6-9(7)13-10(14)4-5-12;/h2-3,6H,4-5,12H2,1H3,(H,13,14);1H
• InChIKey: ZQKWHOAZXXOQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-bromo-2-methylphenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(5-bromo-2-methylphenyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(5-bromo-2-methylphenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD15209698
• PubChem SID: 164322461
• PubChem CID: 47002738

CALCULATED PROPERTIES

• Acid pKa: 14.003343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.128012
• LogD (pH = 7.4): 0.09482003
• Log P: 1.8060131
• Molar Refractivity: 61.6441 cm^3
• Polarizability: 23.124184 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%