tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride

• ChemBase ID: 75728
• Molecular Formular: C11H22Cl2N2O2
• Molecular Mass: 285.21058
• Monoisotopic Mass: 284.10583331
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CC1)CCCl.Cl
• Canonical SMILES: ClCCN1CCN(CC1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H21ClN2O2.ClH/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;/h4-9H2,1-3H3;1H
• InChIKey: ZOVAKPOSNSJIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride
• Synonyms: tert-Butyl 4-(2-chloroethyl)piperazine-1-carboxylate hydrochloride; 4-(2-Chloroethyl)piperazine hydrochloride, N1-BOC protected

Database IDs

• MDL Number: MFCD09800597
• PubChem SID: 162040646
• PubChem CID: 44118612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0173186
• LogD (pH = 7.4): 1.5866416
• Log P: 1.6019241
• Molar Refractivity: 65.0819 cm^3
• Polarizability: 25.545816 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant