ethyl 2-(piperazin-1-yl)acetate

• ChemBase ID: 88703
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CC(=O)OCC)CCNCC1
• Canonical SMILES: CCOC(=O)CN1CCNCC1
• InChI: InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
• InChIKey: MTFCXMJOGMHYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(piperazin-1-yl)acetate
• Synonyms: 1-(Ethoxycarbonylmethyl)piperazine; Ethyl (piperazin-1-yl)acetate; Ethyl 1-piperazineacetate; 1-Piperazineacetic Acid Ethyl Ester; 2-(Piperazin-1-yl)acetic Acid Ethyl Ester; 4-(Carboethoxymethyl)piperazine; Ethyl 1-Piperazinylacetate; Ethyl 2-(piperazin-1-yl)acetate; Ethyl 2-Piperazinoacetate; Ethyl Piperazinoacetate; N-(Carboethoxymethyl)piperazine; N-(Ethoxycarbonylmethyl)piperazine; Piperazin-1-ylacetic Acid Ethyl Ester; N-(Ethoxycarbonylmethyl)piperazine; 1-(Ethoxycarbonylmethyl)piperazine; N-(Carboethoxymethyl)-piperazine; Ethyl 1-piperazineacetate; Ethyl piperazinoacetate; ethyl piperazin-1-ylacetate; 1-哌嗪乙酸乙酯; 1-哌嗪乙酸乙酯; N-(碳乙氧甲基)哌嗪; 1-(乙氧基羰甲基)哌嗪

Database IDs

• CAS Number: 40004-08-8
• EC Number: 254-745-3
• MDL Number: MFCD00040739
• Beilstein Number: 743260
• PubChem SID: 24882180; 162075624
• PubChem CID: 207112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.481506
• LogD (pH = 7.4): -2.1687684
• Log P: -0.36507356
• Molar Refractivity: 46.3458 cm^3
• Polarizability: 18.562765 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Thick Oil
• Boiling Point: 127°C/13mm
• Density: 1.048; 1.048 g/mL at 20 °C(lit.)
• Refractive Index: 1.4740; n20/D 1.472
• Hydrophobicity(logP): 0.418

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (GC); 95%; 96%
• Empirical Formula (Hill Notation): C8H16N2O2

DETAILS

Sigma Aldrich - 61897

Packaging
5, 25 g in glass bottle
Warning
Irritant

Toronto Research Chemicals - E891400

N-(Ethoxycarbonylmethyl)piperazine is used in the preparation of aralkylpiperazine- and aryl-substituted hydrazines, particularly benzylpiperazineacetyl hydrazones of hydroxyaryl aldehydes, as selective inducers of apoptosis and activators of procaspases

REFERENCES

• Nakagawara, A., et al.: Cancer Res., 57, 4578 (1997)
• Denault, J., et al.: J. Biol. Chem., 278, 34042 (1997)
• Traven, A., et al.: Cancer Cell, 5, 107 (1997)
• Becattini, B., et al.: Chem. Biol., 11, 389 (1997)