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

• ChemBase ID: 30464
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H11NO3/c18-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)17-15/h1-9,18H,(H,19,20)
• InChIKey: KXZJHVJKXJLBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-hydroxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Hydroxy-phenyl)-quinoline-4-carboxylic acid; 2-(4-hydroxyphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 6952-34-7
• MDL Number: MFCD00687527
• PubChem SID: 160993771
• PubChem CID: 5356587

CALCULATED PROPERTIES

• Acid pKa: 3.5746653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.585359
• LogD (pH = 7.4): 0.15913168
• Log P: 3.5179937
• Molar Refractivity: 73.9806 cm^3
• Polarizability: 30.864971 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 333 - 335°C
• Hydrophobicity(logP): 3.812

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%