2-amino-6-bromo-4-methoxybenzoic acid

• ChemBase ID: 245447
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(cc(cc1Br)OC)N)C(=O)O
• Canonical SMILES: COc1cc(N)c(c(c1)Br)C(=O)O
• InChI: InChI=1S/C8H8BrNO3/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: JNQFNEUXEYCXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-4-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-6-bromo-4-methoxybenzoic acid
• Synonyms: 2-amino-6-bromo-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD15144686
• PubChem SID: 164301357
• PubChem CID: 60146046

CALCULATED PROPERTIES

• Acid pKa: 4.239116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7355773
• LogD (pH = 7.4): -0.97512585
• Log P: 2.0629842
• Molar Refractivity: 52.1006 cm^3
• Polarizability: 19.34483 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%