2-amino-N-(5-bromo-2-methylphenyl)acetamide

• ChemBase ID: 266783
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: c1(NC(=O)CN)cc(ccc1C)Br
• Canonical SMILES: Cc1ccc(cc1NC(=O)CN)Br
• InChI: InChI=1S/C9H11BrN2O/c1-6-2-3-7(10)4-8(6)12-9(13)5-11/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: QUDOYGLLTNTPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(5-bromo-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-amino-N-(5-bromo-2-methylphenyl)acetamide
• Synonyms: 2-amino-N-(5-bromo-2-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD12128490
• PubChem SID: 164322693
• PubChem CID: 43712518

CALCULATED PROPERTIES

• Acid pKa: 13.398773
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80405396
• LogD (pH = 7.4): 0.8903501
• Log P: 1.5690004
• Molar Refractivity: 56.9447 cm^3
• Polarizability: 21.306452 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%