6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 250896
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: c1(c(nc(c2cc(Br)ccc2)cc1)C)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1ccc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H10BrNO2/c1-8-11(13(16)17)5-6-12(15-8)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,17)
• InChIKey: RYEWOJILRDBBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-(3-bromophenyl)-2-methylnicotinic acid

Database IDs

• MDL Number: MFCD05881541
• PubChem SID: 164306806
• PubChem CID: 7131628

CALCULATED PROPERTIES

• Acid pKa: 2.1473927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3657795
• LogD (pH = 7.4): 0.020478081
• Log P: 1.8729924
• Molar Refractivity: 68.1358 cm^3
• Polarizability: 27.190655 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.968

Product Information

• Purity: 95%