6-(4-bromo-3-methylphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 56263
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: c1(C(=O)O)cnc(Oc2cc(c(cc2)Br)C)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccc(c(c1)C)Br
• InChI: InChI=1S/C13H10BrNO3/c1-8-6-10(3-4-11(8)14)18-12-5-2-9(7-15-12)13(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: KMGJXPXHWSHAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromo-3-methylphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-bromo-3-methylphenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(4-Bromo-3-methylphenoxy)nicotinic acid

Database IDs

• MDL Number: MFCD12197755
• PubChem SID: 162061026
• PubChem CID: 46779208

CALCULATED PROPERTIES

• Acid pKa: 3.7592626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.048064
• LogD (pH = 7.4): 0.5092522
• Log P: 3.790075
• Molar Refractivity: 70.3756 cm^3
• Polarizability: 26.717882 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false