2-amino-4-bromo-3-methylbenzoic acid

• ChemBase ID: 283952
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(c(c(cc1)Br)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1N)C)Br
• InChI: InChI=1S/C8H8BrNO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: HTSCYFVXSZXFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-4-bromo-3-methylbenzoic acid
• Synonyms: 2-amino-4-bromo-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD17244230
• PubChem SID: 180669483
• PubChem CID: 14885548

CALCULATED PROPERTIES

• Acid pKa: 4.7281227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8655428
• LogD (pH = 7.4): 0.09182966
• Log P: 2.7340767
• Molar Refractivity: 50.6786 cm^3
• Polarizability: 18.506323 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%