tert-butyl N-(2,3-diazidopropyl)carbamate

• ChemBase ID: 166881
• Molecular Formular: C8H15N7O2
• Molecular Mass: 241.2504
• Monoisotopic Mass: 241.12872276
• SMILES: C(C(CN=[N+]=[N-])N=[N+]=[N-])NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(N=[N+]=[N-])CN=[N+]=[N-]
• InChI: InChI=1S/C8H15N7O2/c1-8(2,3)17-7(16)11-4-6(13-15-10)5-12-14-9/h6H,4-5H2,1-3H3,(H,11,16)
• InChIKey: JQCNNYTWXOUCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,3-diazidopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,3-diazidopropyl)carbamate
• Synonyms: N-(2,3-Diazidopropyl)-carbamic Acid 1,1-Dimethylethyl Ester; (2,3-Diazidopropyl)-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 190840-29-0
• PubChem SID: 162261014
• PubChem CID: 15372566

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.9587991
• LogD (pH = 7.4): 0.95879906
• Log P: 1.1868905
• Molar Refractivity: 59.6316 cm^3
• Polarizability: 22.07469 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.271189
• H Acceptors: 5

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - D417265

Can be used in the preparation of Vestipitant and in the preparation of tricyclic erythromycins.