6-amino-2-bromo-3-methylbenzoic acid

• ChemBase ID: 91422
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: Brc1c(ccc(c1C(=O)O)N)C
• Canonical SMILES: OC(=O)c1c(N)ccc(c1Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: DESUDZIADGQZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-bromo-3-methylbenzoic acid
• IUPAC Traditional name: 6-amino-2-bromo-3-methylbenzoic acid
• Synonyms: 2-Amino-6-bromo-5-methylbenzoic acid

Database IDs

• CAS Number: 147149-85-7
• MDL Number: MFCD01872212
• PubChem SID: 162078121
• PubChem CID: 611622

CALCULATED PROPERTIES

• Acid pKa: 1.4639109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1605526
• LogD (pH = 7.4): -0.45057347
• Log P: 2.2643878
• Molar Refractivity: 50.6786 cm^3
• Polarizability: 18.508446 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant