ethyl 6-hydroxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate

• ChemBase ID: 14164
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: C12c3c(NC(C1CC=C2)C(=O)OCC)c(ccc3)O
• Canonical SMILES: CCOC(=O)C1Nc2c(O)cccc2C2C1CC=C2
• InChI: InChI=1S/C15H17NO3/c1-2-19-15(18)14-11-6-3-5-9(11)10-7-4-8-12(17)13(10)16-14/h3-5,7-9,11,14,16-17H,2,6H2,1H3
• InChIKey: VTFJMPZCUSAADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate
• Synonyms: 6-Hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c] quinoline-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD12026487
• PubChem SID: 160977471
• PubChem CID: 16654881

CALCULATED PROPERTIES

• Acid pKa: 10.138887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0904605
• LogD (pH = 7.4): 2.089683
• Log P: 2.0904703
• Molar Refractivity: 74.4265 cm^3
• Polarizability: 27.714039 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false