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

• ChemBase ID: 12805
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: C12C(Nc3c(C1C=CC2)cc(cc3)C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1Nc2ccc(cc2C2C1CC=C2)C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
• InChIKey: LQFSYWYGZHWLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• Synonyms: 3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid 4-ethyl ester

Database IDs

• MDL Number: MFCD02226013
• PubChem SID: 160976112
• PubChem CID: 3850620

CALCULATED PROPERTIES

• Acid pKa: 4.6747565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1667044
• LogD (pH = 7.4): -0.61112463
• Log P: 2.0516186
• Molar Refractivity: 79.7018 cm^3
• Polarizability: 29.456537 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false