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

• ChemBase ID: 40917
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2ccccc2c(c1C)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-10-15(17(20)21)13-4-2-3-5-14(13)18-16(10)11-6-8-12(19)9-7-11/h2-9,19H,1H3,(H,20,21)
• InChIKey: XYOWIELPRZDONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107419-49-8
• MDL Number: MFCD06200949
• PubChem SID: 162045680
• PubChem CID: 5706815

CALCULATED PROPERTIES

• Acid pKa: 3.4239242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9204744
• LogD (pH = 7.4): 0.61987585
• Log P: 3.8286252
• Molar Refractivity: 79.0218 cm^3
• Polarizability: 32.62973 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 338 °C; 338°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%