tert-butyl 4-aminopiperazine-1-carboxylate

• ChemBase ID: 63721
• Molecular Formular: C9H19N3O2
• Molecular Mass: 201.26606
• Monoisotopic Mass: 201.14772686
• SMILES: O=C(N1CCN(N)CC1)OC(C)(C)C
• Canonical SMILES: NN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19N3O2/c1-9(2,3)14-8(13)11-4-6-12(10)7-5-11/h4-7,10H2,1-3H3
• InChIKey: QMZFIRHRGPLKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-aminopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-aminopiperazine-1-carboxylate
• Synonyms: tert-Butyl 4-aminopiperazine-1-carboxylate

Database IDs

• CAS Number: 118753-66-5
• MDL Number: MFCD08274502
• PubChem SID: 162029460
• PubChem CID: 22029174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48278424
• LogD (pH = 7.4): -0.12782067
• Log P: -0.12075549
• Molar Refractivity: 54.928 cm^3
• Polarizability: 21.352358 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%