4-{6-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoic acid

• ChemBase ID: 12822
• Molecular Formular: C19H16FNO2
• Molecular Mass: 309.3342432
• Monoisotopic Mass: 309.11650698
• SMILES: c1c(ccc(c1)C1Nc2c(C3C1CC=C3)cccc2F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1Nc2c(F)cccc2C2C1CC=C2
• InChI: InChI=1S/C19H16FNO2/c20-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(10-8-11)19(22)23/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)
• InChIKey: MLMWCBTXCKPKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoic acid
• IUPAC Traditional name: 4-{6-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoic acid
• Synonyms: 4-(6-Fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta-[c]quinolin-4-yl)-benzoic acid

Database IDs

• CAS Number: 436811-08-4
• MDL Number: MFCD02226364
• PubChem SID: 160976129
• PubChem CID: 2982033

CALCULATED PROPERTIES

• Acid pKa: 4.066123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3383179
• LogD (pH = 7.4): 0.66507876
• Log P: 3.7859192
• Molar Refractivity: 88.8534 cm^3
• Polarizability: 32.38685 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false