tert-butyl 2-phenylpiperazine-1-carboxylate

• ChemBase ID: 87517
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CCNCC1c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNCC1c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-9-16-11-13(17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3
• InChIKey: DVOURBIBCQYVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-phenylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-phenylpiperazine-1-carboxylate
• Synonyms: tert-Butyl 2-phenylpiperazine-1-carboxylate; 2-Phenylpiperazine, N1-BOC protected; 1-Boc-2-phenylpiperazine; 1-Boc-2-苯基哌嗪

Database IDs

• CAS Number: 859518-32-4; 886766-60-5
• MDL Number: MFCD07367734
• PubChem SID: 162074557
• PubChem CID: 16740572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38111004
• LogD (pH = 7.4): 1.9983059
• Log P: 2.3386264
• Molar Refractivity: 74.7267 cm^3
• Polarizability: 29.596056 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%