tert-butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate

• ChemBase ID: 61596
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N1CCN(CC2OC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC1OC1)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-6-4-13(5-7-14)8-10-9-16-10/h10H,4-9H2,1-3H3
• InChIKey: XDRGUPXMFDJOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 159873-06-0
• MDL Number: MFCD04973491
• PubChem SID: 162027337
• PubChem CID: 15491146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14181317
• LogD (pH = 7.4): 0.7402958
• Log P: 0.77870077
• Molar Refractivity: 64.4833 cm^3
• Polarizability: 25.52177 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.663

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%