tert-butyl 3-[(4-bromophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805739
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)Br
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-8-18-14(11-19)10-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: DVFJKHFKKNRZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(4-bromophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(4-bromophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 3-(4-BROMO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886772-98-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3485307
• LogD (pH = 7.4): 3.000755
• Log P: 3.3960402
• Molar Refractivity: 87.1045 cm^3
• Polarizability: 34.187057 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%