benzyl piperazine-1-carboxylate

• ChemBase ID: 69505
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CCNCC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
• InChIKey: CTOUWUYDDUSBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl piperazine-1-carboxylate
• IUPAC Traditional name: benzyl piperazine-1-carboxylate
• Synonyms: benzyl piperazine-1-carboxylate; 1-(Benzyloxycarbonyl)piperazine; 1-Cbz-Piperazine; Benzyl piperazine-1-carboxylate; 1-Z-Piperazine; 1-Cbz-piperazine; BENZYL 1-PIPERAZINECARBOXYLATE; 1-哌嗪羧酸苯甲酯; 1-苄氧羰基哌嗪; 苄基1-哌嗪甲酸酯; 1-Z-哌嗪

Database IDs

• CAS Number: 31166-44-6
• MDL Number: MFCD00274317
• Beilstein Number: 179500
• PubChem SID: 162035231; 24869261
• PubChem CID: 643495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0435882
• LogD (pH = 7.4): 0.6692665
• Log P: 1.2248996
• Molar Refractivity: 61.2509 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-161 °C/1.4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.142 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.); n20/D 1.548
• Hydrophobicity(logP): 2.491

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C12H16N2O2

DETAILS

Sigma Aldrich - 456926

Packaging
5, 25 mL in glass bottle

Sigma Aldrich - 17014

Other Notes
Mono-protected piperazine for preparing 1-acyl-piperazines1