2-(3-bromophenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 25358
• Molecular Formular: C17H12BrNO2
• Molecular Mass: 342.18668
• Monoisotopic Mass: 341.00514063
• SMILES: c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C17H12BrNO2/c1-10-5-6-15-13(7-10)14(17(20)21)9-16(19-15)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,20,21)
• InChIKey: NSINEIFLWDUHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Bromophenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420008
• PubChem SID: 160988665
• PubChem CID: 7139706

CALCULATED PROPERTIES

• Acid pKa: 3.5760036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.183462
• LogD (pH = 7.4): 1.7518587
• Log P: 5.103733
• Molar Refractivity: 84.6637 cm^3
• Polarizability: 34.631622 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false