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

• ChemBase ID: 811628
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: n1cc(cc(c1)c1c(ccc(c1)Br)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1cncc(c1)C(=O)O)Br
• InChI: InChI=1S/C13H10BrNO3/c1-18-12-3-2-10(14)5-11(12)8-4-9(13(16)17)7-15-6-8/h2-7H,1H3,(H,16,17)
• InChIKey: NYSVKNHVTIWXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9160557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89436245
• LogD (pH = 7.4): -0.62320554
• Log P: 2.340277
• Molar Refractivity: 70.3795 cm^3
• Polarizability: 27.99016 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%