tert-butyl N-[2-(hydrazinecarbonyl)ethyl]carbamate

• ChemBase ID: 71951
• Molecular Formular: C8H17N3O3
• Molecular Mass: 203.23888
• Monoisotopic Mass: 203.12699142
• SMILES: N(CCC(=O)NN)C(=O)OC(C)(C)C
• Canonical SMILES: NNC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H17N3O3/c1-8(2,3)14-7(13)10-5-4-6(12)11-9/h4-5,9H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: IEQUZNXTFVGDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(hydrazinecarbonyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(hydrazinecarbonyl)ethyl]carbamate
• Synonyms: tert-Butyl (3-hydrazino-3-oxopropyl)carbamate; tert-butyl N-[2-(hydrazinecarbonyl)ethyl]carbamate

Database IDs

• CAS Number: 42116-56-3
• MDL Number: MFCD08689453
• PubChem SID: 162103804
• PubChem CID: 50998849

CALCULATED PROPERTIES

• Acid pKa: 12.882563
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.52305907
• LogD (pH = 7.4): -0.5218011
• Log P: -0.52178377
• Molar Refractivity: 51.8821 cm^3
• Polarizability: 20.081818 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.124

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%