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

• ChemBase ID: 40918
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: n1c(c(c(c2c1ccc(c2)Cl)C(=O)O)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)Cl
• InChI: InChI=1S/C17H12ClNO3/c1-9-15(17(21)22)13-8-11(18)4-7-14(13)19-16(9)10-2-5-12(20)6-3-10/h2-8,20H,1H3,(H,21,22)
• InChIKey: GANQTYWVIMDQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(4-hydroxyphenyl)-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(4-hydroxyphenyl)-3-methylquinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(4-hydroxyphenyl)-3-methylquinoline-4-carboxylic acid; 6-Chloro-2-(4-hydroxyphenyl)-3-methyl-4-quinolinecarboxylic acid

Database IDs

• MDL Number: MFCD06200950
• PubChem SID: 162045681
• PubChem CID: 5706816

CALCULATED PROPERTIES

• Acid pKa: 3.376428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5193412
• LogD (pH = 7.4): 1.222498
• Log P: 4.63546
• Molar Refractivity: 83.8266 cm^3
• Polarizability: 34.451477 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 350 °C; 350°C

Safety Information

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

Product Information

• Purity: >95%