6,8-dimethyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 14022
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: C12c3c(NC(C1CC=C2)C(=O)O)c(cc(c3)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C1C=CCC1C(N2)C(=O)O
• InChI: InChI=1S/C15H17NO2/c1-8-6-9(2)13-12(7-8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
• InChIKey: AUAYMJLUZNBPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 6,8-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01539377
• PubChem SID: 160977329
• PubChem CID: 3122747

CALCULATED PROPERTIES

• Acid pKa: 2.954465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7385814
• LogD (pH = 7.4): 0.10884401
• Log P: 2.3717074
• Molar Refractivity: 73.0103 cm^3
• Polarizability: 26.693716 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