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

• ChemBase ID: 43208
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: C(=O)(N1CCN(CC1)CCCl)OC(C)(C)C
• Canonical SMILES: ClCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21ClN2O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9H2,1-3H3
• InChIKey: MYOWELLYEZMECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 208167-83-3
• MDL Number: MFCD08443993
• PubChem SID: 162047971
• PubChem CID: 22106269

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

Physical Property

• Melting Point: 63-65°C; 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%