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

• ChemBase ID: 57029
• Molecular Formular: C16H10BrNO3
• Molecular Mass: 344.1595
• Monoisotopic Mass: 342.98440519
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)Br
• Canonical SMILES: Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C16H10BrNO3/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(18-14)9-1-4-11(19)5-2-9/h1-8,19H,(H,20,21)
• InChIKey: UGYLWYNSKRKEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351443-08-8
• MDL Number: MFCD01812602
• PubChem SID: 162061792
• PubChem CID: 5339032

CALCULATED PROPERTIES

• Acid pKa: 3.5577466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3489447
• LogD (pH = 7.4): 0.9260449
• Log P: 4.2867465
• Molar Refractivity: 81.6034 cm^3
• Polarizability: 33.495323 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false