tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 66055
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c(n(c2c1nccc2)C1CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)n1c(C)nc2c1cccn2)OC(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-19-15-14(6-5-9-18-15)21(12)13-7-10-20(11-8-13)16(22)23-17(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3
• InChIKey: SRMOLHUEKZRXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{2-methylimidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• Synonyms: tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate; tert-Butyl 4-{2-methyl-1H-imidazo[4,5-b]-pyridin-1-yl}piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD22126124
• PubChem SID: 162031794
• PubChem CID: 66545134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6331152
• LogD (pH = 7.4): 1.640434
• Log P: 1.6405282
• Molar Refractivity: 88.8733 cm^3
• Polarizability: 34.44512 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 200 °C; 197-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%