6,7-dimethyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 12893
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c2c(ccc1C)C1C(C(N2)C(=O)O)CC=C1)C
• Canonical SMILES: OC(=O)C1Nc2c(C3C1CC=C3)ccc(c2C)C
• InChI: InChI=1S/C15H17NO2/c1-8-6-7-12-10-4-3-5-11(10)14(15(17)18)16-13(12)9(8)2/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
• InChIKey: UORZCPZFZNBVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6,7-dimethyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 6,7-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta-[c]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01593519
• PubChem SID: 160976200
• PubChem CID: 646406

CALCULATED PROPERTIES

• Acid pKa: 4.798444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.816001
• LogD (pH = 7.4): 0.11642977
• Log P: 2.5488935
• Molar Refractivity: 73.0103 cm^3
• Polarizability: 26.694414 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds