2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 271140
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1(c(nc2c(c1)CCC2)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C9H9ClN2O/c10-8-6(9(11)13)4-5-2-1-3-7(5)12-8/h4H,1-3H2,(H2,11,13)
• InChIKey: ACISBGYPISZSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide; 2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

Database IDs

• CAS Number: 183871-87-6
• MDL Number: MFCD09864316
• PubChem SID: 164327050
• PubChem CID: 15256406

CALCULATED PROPERTIES

• Acid pKa: 12.488112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3120265
• LogD (pH = 7.4): 1.3120401
• Log P: 1.312037
• Molar Refractivity: 51.303 cm^3
• Polarizability: 18.902714 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%