2-amino-6-bromo-3-methoxybenzoic acid

• ChemBase ID: 282732
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(c(ccc1Br)OC)N)C(=O)O
• Canonical SMILES: COc1ccc(c(c1N)C(=O)O)Br
• InChI: InChI=1S/C8H8BrNO3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: HMCXJHVLOBBQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-3-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-6-bromo-3-methoxybenzoic acid
• Synonyms: 2-amino-6-bromo-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD12784851
• PubChem SID: 180668263
• PubChem CID: 12532260

CALCULATED PROPERTIES

• Acid pKa: 1.146556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1972154
• LogD (pH = 7.4): -1.2649273
• Log P: 1.5577583
• Molar Refractivity: 52.1006 cm^3
• Polarizability: 19.345829 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%