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

• ChemBase ID: 14260
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: C12c3c(NC(C1CC=C2)C(=O)O)c(cc(c3)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C1C=CCC1C(N2)C(=O)O
• InChI: InChI=1S/C13H11Cl2NO2/c14-6-4-9-7-2-1-3-8(7)12(13(17)18)16-11(9)10(15)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)
• InChIKey: CBSRXMMJHDMLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01122992
• PubChem SID: 160977567
• PubChem CID: 2865731

CALCULATED PROPERTIES

• Acid pKa: 3.6849475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2833943
• LogD (pH = 7.4): -0.21208529
• Log P: 3.0994232
• Molar Refractivity: 72.5375 cm^3
• Polarizability: 26.977278 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