1-cyclopropyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase ID: 288251
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: O=c1n(C2CC2)c2c([nH]1)cncc2
• Canonical SMILES: O=c1[nH]c2c(n1C1CC1)ccnc2
• InChI: InChI=1S/C9H9N3O/c13-9-11-7-5-10-4-3-8(7)12(9)6-1-2-6/h3-6H,1-2H2,(H,11,13)
• InChIKey: JTPBTNNOXCHJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC Traditional name: 1-cyclopropyl-3H-imidazo[4,5-c]pyridin-2-one
• Synonyms: 1-Cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

Database IDs

• CAS Number: 380605-29-8
• PubChem SID: 180673782
• PubChem CID: 22349361

CALCULATED PROPERTIES

• Acid pKa: 12.247316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42974317
• LogD (pH = 7.4): 0.43818596
• Log P: 0.43830085
• Molar Refractivity: 48.165 cm^3
• Polarizability: 17.678455 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%