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

• ChemBase ID: 253095
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c12NC(=O)CC(c1ccc(c2)F)C(=O)O
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)O
• InChI: InChI=1S/C10H8FNO3/c11-5-1-2-6-7(10(14)15)4-9(13)12-8(6)3-5/h1-3,7H,4H2,(H,12,13)(H,14,15)
• InChIKey: WQOGWVAXXVNUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxylic acid; 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

Database IDs

• CAS Number: 923120-55-2
• MDL Number: MFCD08691352
• PubChem SID: 164309005
• PubChem CID: 16227617

CALCULATED PROPERTIES

• Acid pKa: 3.5509214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0606037
• LogD (pH = 7.4): -2.4774787
• Log P: 0.8820653
• Molar Refractivity: 50.6422 cm^3
• Polarizability: 18.494719 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%