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

• ChemBase ID: 813887
• Molecular Formular: C10H16N4O4
• Molecular Mass: 256.25844
• Monoisotopic Mass: 256.11715501
• SMILES: N(C(=O)OC(C)(C)C)CCn1cnc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)NCCn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H16N4O4/c1-10(2,3)18-9(15)11-4-5-13-6-8(12-7-13)14(16)17/h6-7H,4-5H2,1-3H3,(H,11,15)
• InChIKey: VXGLDYWVZUKTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-nitro-1H-imidazol-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-nitroimidazol-1-yl)ethyl]carbamate
• Synonyms: tert-butyl 2-(4-nitro-1H-imidazol-1-yl)ethylcarbamate

Database IDs

• CAS Number: 154095-00-8

CALCULATED PROPERTIES

• Acid pKa: 14.146288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.308007
• LogD (pH = 7.4): 1.3080071
• Log P: 1.3080071
• Molar Refractivity: 63.3663 cm^3
• Polarizability: 23.969595 Å^3
• Polar Surface Area: 99.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%