1-tert-butyl 2-ethyl piperazine-1,2-dicarboxylate hydrochloride

• ChemBase ID: 805352
• Molecular Formular: C12H23ClN2O4
• Molecular Mass: 294.77502
• Monoisotopic Mass: 294.13463491
• SMILES: Cl.C1(CNCCN1C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNCCN1C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H22N2O4.ClH/c1-5-17-10(15)9-8-13-6-7-14(9)11(16)18-12(2,3)4;/h9,13H,5-8H2,1-4H3;1H
• InChIKey: JWUOKRJVMRYTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl piperazine-1,2-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 2-ethyl piperazine-1,2-dicarboxylate hydrochloride
• Synonyms: ETHYL 1-BOC-PIPERAZINE-2-CARBOXYLATE HCL

Database IDs

• CAS Number: 741288-80-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4920286
• LogD (pH = 7.4): 0.66509324
• Log P: 0.7470278
• Molar Refractivity: 65.7915 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%