7-chloro-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 14348
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: c12c(c3c(nc1ccc(c2)Cl)CCC3)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(C(=O)O)c1c(n2)CCC1
• InChI: InChI=1S/C13H10ClNO2/c14-7-4-5-11-9(6-7)12(13(16)17)8-2-1-3-10(8)15-11/h4-6H,1-3H2,(H,16,17)
• InChIKey: BRXPKYDOKVSIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: 7-chloro-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 7-Chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD02741588
• PubChem SID: 160977655
• PubChem CID: 1132009

CALCULATED PROPERTIES

• Acid pKa: 3.6040933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.351793
• LogD (pH = 7.4): -0.07834169
• Log P: 3.1272037
• Molar Refractivity: 64.4977 cm^3
• Polarizability: 25.775013 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false