2-(3-hydroxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 57039
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-10-5-6-15-13(7-10)14(17(20)21)9-16(18-15)11-3-2-4-12(19)8-11/h2-9,19H,1H3,(H,20,21)
• InChIKey: GSROLMPDPXBJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Hydroxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 669740-21-0
• MDL Number: MFCD03421937
• PubChem SID: 162061802
• PubChem CID: 3858844

CALCULATED PROPERTIES

• Acid pKa: 3.5846887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1110175
• LogD (pH = 7.4): 0.6770118
• Log P: 4.031415
• Molar Refractivity: 79.0218 cm^3
• Polarizability: 32.632553 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