tert-butyl 4-benzylpiperazine-1-carboxylate

• ChemBase ID: 140225
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
• InChIKey: GVHSMUYEAWMYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-benzylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-benzylpiperazine-1-carboxylate
• Synonyms: 1-Benzyl-4-(tert-butoxycarbonyl)piperazine; tert-Butyl 4-benzyl-1-piperazinecarboxylate; 1-Benzyl-4-Boc-piperazine; 1-Boc-(4-benzyl)piperazine; 1-苄基-4-Boc-哌嗪; 1-Boc-(4-苄基)哌嗪

Database IDs

• CAS Number: 57260-70-5
• MDL Number: MFCD00075603
• Beilstein Number: 797033
• PubChem SID: 24863342; 162234469
• PubChem CID: 584330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2021832
• LogD (pH = 7.4): 2.5305073
• Log P: 2.6619072
• Molar Refractivity: 80.3512 cm^3
• Polarizability: 31.439487 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.); 71-73°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C16H24N2O2

DETAILS

Sigma Aldrich - 374830

Packaging
1 g in glass bottle