8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 12641
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1cc(c2c(c1)c(=O)c(c[nH]2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)cccc2Cl
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: MQDCOKGAQYWIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 8-Chloro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 35975-71-4
• MDL Number: MFCD01829158
• PubChem SID: 160975948
• PubChem CID: 270753

CALCULATED PROPERTIES

• Acid pKa: 5.442315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8200244
• LogD (pH = 7.4): 0.6230958
• Log P: 2.1412177
• Molar Refractivity: 55.8978 cm^3
• Polarizability: 20.3985 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false