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

• ChemBase ID: 14021
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12C3C(C(Nc1ccc(c2)OC)C(=O)O)CC=C3
• Canonical SMILES: COc1ccc2c(c1)C1C=CCC1C(N2)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-18-8-5-6-12-11(7-8)9-3-2-4-10(9)13(15-12)14(16)17/h2-3,5-7,9-10,13,15H,4H2,1H3,(H,16,17)
• InChIKey: UZSOIZZSGQKUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01539374
• PubChem SID: 160977328
• PubChem CID: 3122746

CALCULATED PROPERTIES

• Acid pKa: 2.6729574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18641497
• LogD (pH = 7.4): -1.4075066
• Log P: 0.43039334
• Molar Refractivity: 69.3911 cm^3
• Polarizability: 25.69482 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false