7-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid

• ChemBase ID: 113407
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(c(c2c(nc1)c(c(cc2)Cl)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)ccc(c2C)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: KIGXAPARJYAEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid
• Synonyms: 7-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 405923-50-4
• MDL Number: MFCD02179783
• PubChem SID: 162098909
• PubChem CID: 291977

CALCULATED PROPERTIES

• Acid pKa: 3.5304997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2447377
• LogD (pH = 7.4): -0.12775707
• Log P: 3.2523842
• Molar Refractivity: 59.0624 cm^3
• Polarizability: 23.534866 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.358

Product Information

• Purity: 95+%; 98%