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

• ChemBase ID: 292385
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: CC(C)(C)OC(=O)N1CCNC(C1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-8-7-17-13(10-18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3
• InChIKey: NLCGGRDOWINSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate; 3-(3-CHLORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886767-41-5
• PubChem SID: 180677916
• PubChem CID: 70701067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4162866
• LogD (pH = 7.4): 2.7909431
• Log P: 2.942671
• Molar Refractivity: 79.5315 cm^3
• Polarizability: 31.467733 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%