2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 91868
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: N1(c2ncccn2)CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
• InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: pyrimidinylpiperazine; 2-(piperazin-1-yl)pyrimidine
• Synonyms: 1-(Pyrimidin-2-yl)piperazine 98%; 2-piperazinopyrimidine; Pyrimidinylpiperazine; 2-(1-Piperazinyl)pyrimidine; 1-(2-Pyrimidyl)piperazine; 2-piperazin-1-ylpyrimidine; Pyrimidinylpiperazine; 2-(1-Piperazinyl)pyrimidine; 2-(1-Piperazinyl)pyriMidine; 2-(1-哌嗪基)嘧啶; 1-(2-嘧啶基)哌嗪; 2-(1-哌嗪基)哌嗪嘧啶

Database IDs

• CAS Number: 20980-22-7
• EC Number: 244-135-5
• MDL Number: MFCD00040742
• Beilstein Number: 151178
• PubChem SID: 162078566; 24866373
• PubChem CID: 88747
• CHEMBL: 724
• Chemspider ID: 80080
• Wikipedia Title: Pyrimidinylpiperazine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.614039
• LogD (pH = 7.4): -1.0065413
• Log P: 0.30063698
• Molar Refractivity: 47.8523 cm^3
• Polarizability: 17.841358 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C; 31-35°C
• Boiling Point: 118-120°C/2mm; 277 °C(lit.); 96-97°C/0.2mm
• Flash Point: >110 °C; >230 °F
• Density: 1.158 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.587(lit.)
• Hydrophobicity(logP): -0.632

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: UV9702000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3259
• 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: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Mechanism of Action: Serotoninergic

Product Information

• Purity: 95%; 97%; 98%; 99%
• Application(s): Psychostimulant; Tranquilizer
• Empirical Formula (Hill Notation): C8H12N4

DETAILS

Sigma Aldrich - 421235

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 421235.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Eksp.Klin.Farmakol. (56, No. 4, 12-14, 1993) Possible Neurochemical Mechanisms for the Neuroleptic Actions of Buspirone-Like 5-HT Agonists. (Russ.).