tert-butyl 3-(hydrazinecarbonyl)azetidine-1-carboxylate

• ChemBase ID: 63605
• Molecular Formular: C9H17N3O3
• Molecular Mass: 215.24958
• Monoisotopic Mass: 215.12699142
• SMILES: C1(CN(C1)C(=O)OC(C)(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17N3O3/c1-9(2,3)15-8(14)12-4-6(5-12)7(13)11-10/h6H,4-5,10H2,1-3H3,(H,11,13)
• InChIKey: IOXCKRNGHYJOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydrazinecarbonyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydrazinecarbonyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(hydrazinecarbonyl)-azetidine-1-carboxylate

Database IDs

• CAS Number: 1001907-44-3
• MDL Number: MFCD16556176
• PubChem SID: 162029344
• PubChem CID: 46835551

CALCULATED PROPERTIES

• Acid pKa: 12.7339325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51856536
• LogD (pH = 7.4): -0.5173331
• Log P: -0.5173155
• Molar Refractivity: 54.8667 cm^3
• Polarizability: 21.198015 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%