6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25325
• Molecular Formular: C17H12BrNO3
• Molecular Mass: 358.18608
• Monoisotopic Mass: 357.00005525
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)Br)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C17H12BrNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)
• InChIKey: WWRCICKNTUVWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(4-methoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01245085
• PubChem SID: 160988632
• PubChem CID: 1353943

CALCULATED PROPERTIES

• Log P: 4.4326406
• Molar Refractivity: 86.0857 cm^3
• Polarizability: 35.400795 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5577257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4948716
• LogD (pH = 7.4): 1.0747565

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%