tert-butyl 2-ethylpiperazine-1-carboxylate

• ChemBase ID: 68192
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(C(CNCC1)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3
• InChIKey: CTCGRXDGXGUOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-ethylpiperazine-1-carboxylate
• Synonyms: 1-Boc-2-Ethylpiperazine

Database IDs

• CAS Number: 393781-71-0
• MDL Number: MFCD03265490
• PubChem SID: 162033924
• PubChem CID: 18004789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8841024
• LogD (pH = 7.4): 0.84462816
• Log P: 1.4934837
• Molar Refractivity: 59.3867 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%