6-chloro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 272096
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)7(10(14)15)4-9(13)12-8/h1-4H,(H,12,13)(H,14,15)
• InChIKey: AMYRRFUUZGORKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-oxo-1H-quinoline-4-carboxylic acid
• Synonyms: 6-chloro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00482954
• PubChem SID: 164328006
• PubChem CID: 1133047

CALCULATED PROPERTIES

• Acid pKa: 2.7418208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9987405
• LogD (pH = 7.4): -1.8060578
• Log P: 1.6922742
• Molar Refractivity: 56.0832 cm^3
• Polarizability: 20.46172 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%