tert-butyl N-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}carbamate

• ChemBase ID: 44993
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(cnc2c(c1)ncn2C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cnc2c(c1)ncn2C
• InChI: InChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)15-8-5-9-10(13-6-8)16(4)7-14-9/h5-7H,1-4H3,(H,15,17)
• InChIKey: VKDSJLDXOOVMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{3-methylimidazo[4,5-b]pyridin-6-yl}carbamate
• Synonyms: tert-Butyl 3-methyl-3H-imidazo[4,5-b]pyridin-6-ylcarbamate; tert-Butyl 3-methyl-3H-imidazo[4,5-b]pyridin-6-ylcarbamate

Database IDs

• CAS Number: 1171920-80-1
• MDL Number: MFCD12922812
• PubChem SID: 162049756
• PubChem CID: 46737961

CALCULATED PROPERTIES

• Acid pKa: 12.682912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5434926
• LogD (pH = 7.4): 1.5439231
• Log P: 1.5439309
• Molar Refractivity: 67.9531 cm^3
• Polarizability: 25.96262 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16N4O2

DETAILS

Sigma Aldrich - ADE001229

Other Notes
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