8-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 23625
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: N1C(C2C(c3c1ccc(c3)F)C=CC2)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2ccc(cc2C2C1CC=C2)F
• InChI: InChI=1S/C13H12FNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
• InChIKey: MYWYIHKEXNJAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 8-Fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]-quinoline-4-carboxylic acid; 8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

Database IDs

• CAS Number: 354816-24-3
• MDL Number: MFCD01190818
• PubChem SID: 160986932
• PubChem CID: 3707522

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.1427745
• Log P: 1.310192
• Molar Refractivity: 63.1443 cm^3
• Polarizability: 22.871674 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.494349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4149412

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false