N-(2-chloropyridin-3-yl)cyclopropanecarboxamide

• ChemBase ID: 28234
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: C(=O)(Nc1c(nccc1)Cl)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccnc1Cl
• InChI: InChI=1S/C9H9ClN2O/c10-8-7(2-1-5-11-8)12-9(13)6-3-4-6/h1-2,5-6H,3-4H2,(H,12,13)
• InChIKey: IJFLBOULCFYVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)cyclopropanecarboxamide
• Synonyms: N-(2-chloro-3-pyridinyl)cyclopropanecarboxamide; N-(2-Chloropyridin-3-yl)cyclopropanecarboxamide

Database IDs

• CAS Number: 519146-70-4
• MDL Number: MFCD02147576
• PubChem SID: 160991541
• PubChem CID: 4283894

CALCULATED PROPERTIES

• Acid pKa: 11.701535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5972959
• LogD (pH = 7.4): 1.5972811
• Log P: 1.5973018
• Molar Refractivity: 52.0294 cm^3
• Polarizability: 19.24429 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false