2-{1H-imidazo[4,5-b]pyridin-2-yl}pyrrolidine

• ChemBase ID: 235811
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c([nH]c2c1nccc2)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1nc2c([nH]1)cccn2
• InChI: InChI=1S/C10H12N4/c1-3-7(11-5-1)10-13-8-4-2-6-12-9(8)14-10/h2,4,6-7,11H,1,3,5H2,(H,12,13,14)
• InChIKey: HLQVCOMZIBWLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-imidazo[4,5-b]pyridin-2-yl}pyrrolidine
• IUPAC Traditional name: 2-{1H-imidazo[4,5-b]pyridin-2-yl}pyrrolidine
• Synonyms: 2-{1H-imidazo[4,5-b]pyridin-2-yl}pyrrolidine

Database IDs

• MDL Number: MFCD16103718
• PubChem SID: 164291721
• PubChem CID: 61785207

CALCULATED PROPERTIES

• Acid pKa: 9.891775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5091872
• LogD (pH = 7.4): -1.2267007
• Log P: 0.19961046
• Molar Refractivity: 54.2457 cm^3
• Polarizability: 21.25842 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.454

Product Information

• Purity: 95%