tert-butyl 4-(hydroxymethyl)-1H-imidazole-1-carboxylate

• ChemBase ID: 806529
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: n1(cnc(c1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1ncn(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4,6,12H,5H2,1-3H3
• InChIKey: BQPGKWMFPIWAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(hydroxymethyl)-1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(hydroxymethyl)imidazole-1-carboxylate
• Synonyms: TERT-BUTYL 4-(HYDROXYMETHYL)-1H-IMIDAZOLE-1-CARBOXYLATE

Database IDs

• CAS Number: 120277-50-1

CALCULATED PROPERTIES

• Acid pKa: 13.967244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16083315
• LogD (pH = 7.4): 0.16194351
• Log P: 0.16195782
• Molar Refractivity: 50.006 cm^3
• Polarizability: 19.60718 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%