tert-butyl 4-{1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 66009
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(cnc2c1cccn2)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnc2c1cccn2)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-9-6-12(7-10-19)20-11-18-14-13(20)5-4-8-17-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: ZNNCVUKFZAANHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• Synonyms: Trifluoromethyl 4-{1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

Database IDs

• CAS Number: 273757-37-2
• MDL Number: MFCD22157002
• PubChem SID: 162031748
• PubChem CID: 23562593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5149634
• LogD (pH = 7.4): 1.5174319
• Log P: 1.5174634
• Molar Refractivity: 84.4326 cm^3
• Polarizability: 32.68473 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%