tert-butyl 6-({[(tert-butoxy)carbonyl]amino}methyl)-2-hydroxy-3-methyl-1H,2H,3H-imidazo[4,5-b]pyridine-1-carboxylate

• ChemBase ID: 45007
• Molecular Formular: C18H28N4O5
• Molecular Mass: 380.43872
• Monoisotopic Mass: 380.20597002
• SMILES: c1(cnc2c(c1)N(C(N2C)O)C(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cnc2c(c1)N(C(=O)OC(C)(C)C)C(N2C)O
• InChI: InChI=1S/C18H28N4O5/c1-17(2,3)26-14(23)20-10-11-8-12-13(19-9-11)21(7)15(24)22(12)16(25)27-18(4,5)6/h8-9,15,24H,10H2,1-7H3,(H,20,23)
• InChIKey: XUHDIUAWLWAPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-({[(tert-butoxy)carbonyl]amino}methyl)-2-hydroxy-3-methyl-1H,2H,3H-imidazo[4,5-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-{[(tert-butoxycarbonyl)amino]methyl}-2-hydroxy-3-methyl-2H-imidazo[4,5-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 6-((tert-butoxycarbonylamino)methyl)-2-hydroxy-3-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridine-1-carboxylate; tert-Butyl 6-((tert-butoxycarbonylamino)methyl)-2-hydroxy-3-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyri; tert-Butyl 6-((tert-butoxycarbonylamino)methyl)-2-hydroxy-3-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 1186311-17-0
• MDL Number: MFCD12922825
• PubChem SID: 162049770
• PubChem CID: 46737973

CALCULATED PROPERTIES

• Acid pKa: 11.422062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6357098
• LogD (pH = 7.4): 2.7012343
• Log P: 2.702184
• Molar Refractivity: 99.9599 cm^3
• Polarizability: 38.273506 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C18H28N4O5

DETAILS

Sigma Aldrich - ADE001243

Other Notes
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