2-(4-hydroxyphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 57000
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)C
• Canonical SMILES: Oc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H13NO3/c1-10-3-2-4-13-14(17(20)21)9-15(18-16(10)13)11-5-7-12(19)8-6-11/h2-9,19H,1H3,(H,20,21)
• InChIKey: QDIMNIHQSBGSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Hydroxyphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 669726-20-9
• MDL Number: MFCD03421925
• PubChem SID: 162061763
• PubChem CID: 5913071

CALCULATED PROPERTIES

• Acid pKa: 3.590174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1147256
• LogD (pH = 7.4): 0.6782047
• Log P: 4.031415
• Molar Refractivity: 79.0218 cm^3
• Polarizability: 32.630493 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