6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

• ChemBase ID: 143661
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1cc2c(cc1F)C(CC(=O)N2)C(=O)O
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)O)F
• InChI: InChI=1S/C10H8FNO3/c11-5-1-2-8-6(3-5)7(10(14)15)4-9(13)12-8/h1-3,7H,4H2,(H,12,13)(H,14,15)
• InChIKey: PXJPYWRFHOWZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
• Synonyms: 6-Fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid; 6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

Database IDs

• CAS Number: 869722-33-8
• MDL Number: MFCD05864577
• PubChem SID: 162237878
• PubChem CID: 44721404

CALCULATED PROPERTIES

• Acid pKa: 3.5453782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0659429
• LogD (pH = 7.4): -2.4792652
• Log P: 0.8820653
• Molar Refractivity: 50.6422 cm^3
• Polarizability: 18.494402 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H8FNO3

DETAILS

Sigma Aldrich - CBR00360

Other Notes
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