tert-butyl 3-(4-chlorophenyl)piperazine-1-carboxylate

• ChemBase ID: 66298
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N1(CC(NCC1)c1ccc(cc1)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)c1ccc(cc1)Cl)OC(C)(C)C
• InChI: InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3
• InChIKey: WWWIVVADARKSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-chlorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-chlorophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 3-(4-chlorophenyl)piperazine-1-carboxylate; 3-(4-Chlorophenyl)piperazine-1-carboxylic acid tert-butyl ester; 3-(4-Chlorophenyl)piperazine-1-carboxylic acid tert-butyl ester; 3-(4-Chlorophenyl)piperazine, N1-BOC protected

Database IDs

• CAS Number: 886767-49-3
• MDL Number: MFCD03840084
• PubChem SID: 162032036
• PubChem CID: 3719979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3816069
• LogD (pH = 7.4): 2.779889
• Log P: 2.942671
• Molar Refractivity: 79.5315 cm^3
• Polarizability: 31.46708 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%