6-(5-bromo-2-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811669
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: n1cc(ccc1c1c(ccc(c1)Br)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C(=O)O)Br
• InChI: InChI=1S/C13H10BrNO3/c1-18-12-5-3-9(14)6-10(12)11-4-2-8(7-15-11)13(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: DANIJASNGCOCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-bromo-2-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(5-bromo-2-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(5-BROMO-2-METHOXYPHENYL)PYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7663252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2882476
• LogD (pH = 7.4): -0.23523901
• Log P: 2.9279892
• Molar Refractivity: 70.0075 cm^3
• Polarizability: 27.992363 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%