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

• ChemBase ID: 258463
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1(c(cc2NC(=O)CCc2c1)F)C(=O)O
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)C(=O)O)F
• InChI: InChI=1S/C10H8FNO3/c11-7-4-8-5(1-2-9(13)12-8)3-6(7)10(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)
• InChIKey: SAJMBBKTNYDWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• Synonyms: 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD12173925
• PubChem SID: 164314373
• PubChem CID: 43453281

CALCULATED PROPERTIES

• Acid pKa: 3.3719468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7974713
• LogD (pH = 7.4): -2.0929334
• Log P: 1.3169037
• Molar Refractivity: 51.6585 cm^3
• Polarizability: 18.470499 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%