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

• ChemBase ID: 813886
• Molecular Formular: C10H18N4O2
• Molecular Mass: 226.27552
• Monoisotopic Mass: 226.14297584
• SMILES: N(C(=O)OC(C)(C)C)CCn1cnc(c1)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCn1cnc(c1)N
• InChI: InChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)12-4-5-14-6-8(11)13-7-14/h6-7H,4-5,11H2,1-3H3,(H,12,15)
• InChIKey: VEUWSFXWSOZMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 875798-38-2

CALCULATED PROPERTIES

• Acid pKa: 14.880013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3640459
• LogD (pH = 7.4): 0.45195422
• Log P: 0.539097
• Molar Refractivity: 61.7462 cm^3
• Polarizability: 23.11752 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%