2-amino-4-bromo-N-methylbenzamide

• ChemBase ID: 814532
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: c1(c(cc(cc1)Br)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1N)Br
• InChI: InChI=1S/C8H9BrN2O/c1-11-8(12)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: SHWRCCKZTLSLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-N-methylbenzamide
• IUPAC Traditional name: 2-amino-4-bromo-N-methylbenzamide
• Synonyms: 2-amino-4-bromo-N-methylbenzamide

Database IDs

• CAS Number: 864866-77-3

CALCULATED PROPERTIES

• Acid pKa: 15.102134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6372371
• LogD (pH = 7.4): 1.6373869
• Log P: 1.6373888
• Molar Refractivity: 52.3563 cm^3
• Polarizability: 19.027205 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%