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

• ChemBase ID: 11059
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: N1C(C2C(c3c1ccc(c3)C)C=CC2)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2ccc(cc2C2C1CC=C2)C
• InChI: InChI=1S/C14H15NO2/c1-8-5-6-12-11(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: QYUJXIHOGIEIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01539373
• PubChem SID: 160974366
• PubChem CID: 646096

CALCULATED PROPERTIES

• Acid pKa: 2.8692212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1336074
• LogD (pH = 7.4): -0.46940592
• Log P: 1.7407498
• Molar Refractivity: 67.9691 cm^3
• Polarizability: 24.929817 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false