tert-butyl N-[3-(hydrazinecarbonyl)propyl]carbamate

• ChemBase ID: 269047
• Molecular Formular: C9H19N3O3
• Molecular Mass: 217.26546
• Monoisotopic Mass: 217.14264148
• SMILES: C(=O)(OC(C)(C)C)NCCCC(=O)NN
• Canonical SMILES: NNC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19N3O3/c1-9(2,3)15-8(14)11-6-4-5-7(13)12-10/h4-6,10H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: HHKLJPQIOGTFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(hydrazinecarbonyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(hydrazinecarbonyl)propyl]carbamate
• Synonyms: tert-butyl N-[3-(hydrazinecarbonyl)propyl]carbamate

Database IDs

• MDL Number: MFCD22741327
• PubChem SID: 164324957
• PubChem CID: 57829537

CALCULATED PROPERTIES

• Acid pKa: 12.968616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23567557
• LogD (pH = 7.4): -0.23315586
• Log P: -0.23312254
• Molar Refractivity: 56.6371 cm^3
• Polarizability: 21.907732 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.148

Product Information

• Purity: 95%