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

• ChemBase ID: 811530
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: n1c(cccc1c1c(ccc(c1)Br)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1cccc(n1)C(=O)O)Br
• InChI: InChI=1S/C13H10BrNO3/c1-18-12-6-5-8(14)7-9(12)10-3-2-4-11(15-10)13(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: JWAKLGXFTHPWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 0.82785153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5641606
• LogD (pH = 7.4): 0.11163416
• Log P: 3.4431636
• Molar Refractivity: 69.6355 cm^3
• Polarizability: 27.997505 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%