6-bromo-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25332
• Molecular Formular: C19H16BrNO2
• Molecular Mass: 370.23984
• Monoisotopic Mass: 369.03644076
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)C(C)C)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H16BrNO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(22)23)15-9-14(20)7-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)
• InChIKey: FAFVYBXTAZBAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(4-isopropylphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(4-isopropylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02055908
• PubChem SID: 160988639
• PubChem CID: 993994

CALCULATED PROPERTIES

• Acid pKa: 3.557512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8975213
• LogD (pH = 7.4): 2.4774258
• Log P: 5.835321
• Molar Refractivity: 93.8133 cm^3
• Polarizability: 38.30996 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false