tert-butyl N-[2-(1H-imidazol-4-yl)ethyl]carbamate

• ChemBase ID: 802210
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: N(C(=O)OC(C)(C)C)CCc1nc[nH]c1
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)12-5-4-8-6-11-7-13-8/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)
• InChIKey: AZYDWKHQWJEWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1H-imidazol-4-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(1H-imidazol-4-yl)ethyl]carbamate
• Synonyms: TERT-BUTYL [2-(1H-IMIDAZOL-4-YL)ETHYL]CARBAMATE

Database IDs

• CAS Number: 98870-64-5

CALCULATED PROPERTIES

• Acid pKa: 13.098899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0020379543
• LogD (pH = 7.4): 0.7391025
• Log P: 0.79112625
• Molar Refractivity: 56.5364 cm^3
• Polarizability: 21.95859 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%