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

• ChemBase ID: 11075
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: N1c2c(C3C(C1C(=O)O)CC=C3)c(ccc2C)C
• Canonical SMILES: OC(=O)C1Nc2c(C)ccc(c2C2C1CC=C2)C
• InChI: InChI=1S/C15H17NO2/c1-8-6-7-9(2)13-12(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: UFDYDBRQKBXJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01593520
• PubChem SID: 160974382
• PubChem CID: 3124355

CALCULATED PROPERTIES

• Acid pKa: 4.7926545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8173647
• LogD (pH = 7.4): 0.11612777
• Log P: 2.5536778
• Molar Refractivity: 73.0103 cm^3
• Polarizability: 26.694378 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