tert-butyl 4-formyl-1H-imidazole-1-carboxylate

• ChemBase ID: 804778
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1(cnc(c1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ncn(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4-6H,1-3H3
• InChIKey: SMDTZPHHWJKGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formyl-1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-formylimidazole-1-carboxylate
• Synonyms: TERT-BUTYL 4-FORMYL-1H-IMIDAZOLE-1-CARBOXYLATE

Database IDs

• CAS Number: 89525-40-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2347639
• LogD (pH = 7.4): 1.2348796
• Log P: 1.2348812
• Molar Refractivity: 49.9111 cm^3
• Polarizability: 19.062862 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%