tert-butyl 5-methyl-1H-imidazole-1-carboxylate

• ChemBase ID: 801392
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(cncc1C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cncc1C)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-7-5-10-6-11(7)8(12)13-9(2,3)4/h5-6H,1-4H3
• InChIKey: YQTYVQMSYDREAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-methyl-1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-methylimidazole-1-carboxylate
• Synonyms: TERT-BUTYL 5-METHYL-1H-IMIDAZOLE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0122638
• LogD (pH = 7.4): 1.0469229
• Log P: 1.047397
• Molar Refractivity: 48.862 cm^3
• Polarizability: 18.87575 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%