4-(2,3-dimethoxyphenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid

• ChemBase ID: 12820
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(ccc(c1)C(=O)O)NC(C1C2C=CC1)c1cccc(c1OC)OC
• Canonical SMILES: COc1c(OC)cccc1C1Nc2ccc(cc2C2C1CC=C2)C(=O)O
• InChI: InChI=1S/C21H21NO4/c1-25-18-8-4-7-15(20(18)26-2)19-14-6-3-5-13(14)16-11-12(21(23)24)9-10-17(16)22-19/h3-5,7-11,13-14,19,22H,6H2,1-2H3,(H,23,24)
• InChIKey: RUAQYBVHQRICNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethoxyphenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-(2,3-dimethoxyphenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-carboxylic acid
• Synonyms: 4-(2,3-Dimethoxy-phenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD02226254
• PubChem SID: 160976127
• PubChem CID: 3136741

CALCULATED PROPERTIES

• Acid pKa: 4.6831617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4485247
• LogD (pH = 7.4): 0.670896
• Log P: 3.3278747
• Molar Refractivity: 101.5634 cm^3
• Polarizability: 37.766342 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false