tert-butyl N-[1-(hydrazinecarbonyl)-2-(1H-imidazol-5-yl)ethyl]carbamate

• ChemBase ID: 131163
• Molecular Formular: C11H19N5O3
• Molecular Mass: 269.30026
• Monoisotopic Mass: 269.14878949
• SMILES: CC(C)(C)OC(=O)NC(Cc1cnc[nH]1)C(=O)NN
• Canonical SMILES: NNC(=O)C(Cc1[nH]cnc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N5O3/c1-11(2,3)19-10(18)15-8(9(17)16-12)4-7-5-13-6-14-7/h5-6,8H,4,12H2,1-3H3,(H,13,14)(H,15,18)(H,16,17)
• InChIKey: IIAZPXGGUWPKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(hydrazinecarbonyl)-2-(1H-imidazol-5-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(hydrazinecarbonyl)-2-(3H-imidazol-4-yl)ethyl]carbamate
• Synonyms: Boc-L-Histidine hydrazide

Database IDs

• CAS Number: 42002-05-1
• EC Number: 255-619-0
• MDL Number: MFCD00055954
• PubChem SID: 24892018; 162225441
• PubChem CID: 4692013

CALCULATED PROPERTIES

• Acid pKa: 12.205597
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4889727
• LogD (pH = 7.4): -1.0234534
• Log P: -0.9608762
• Molar Refractivity: 69.2383 cm^3
• Polarizability: 26.50247 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3