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| CAS No.: | 78069-54-2 |
|---|---|
| Name: | 1-(2-Pyrimidyl)piperazine hydrochloride |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H12N4.HCl |
| Molecular Weight: | 200.671 |
| Synonyms: | Pyrimidine,2-(1-piperazinyl)-, monohydrochloride (9CI);BMY 13653; |
| EINECS: | 1533716-785-6 |
| Melting Point: | 250-251.5 °C (decomp) |
| Boiling Point: | 328 °C at 760 mmHg |
| Flash Point: | 152.1 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | R36/37/38 |
| PSA: | 41.05000 |
| LogP: | 1.08200 |
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Specification
The 1-(2-Pyrimidyl)piperazine hydrochloride, with the cas registry number 78069-54-2, has the systematic name of 2-piperazin-1-ylpyrimidine hydrochloride. And the molecular fomula of the chemical is C8H12N4.HCl.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 32.26 Å2; (7)Flash Point: 152.1 °C; (8)Enthalpy of Vaporization: 57.03 kJ/mol; (9)Boiling Point: 328 °C at 760 mmHg; (10)Vapour Pressure: 0.000195 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.n1cccnc1N2CCNCC2
(2)InChI: InChI=1/C8H12N4.ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;/h1-3,9H,4-7H2;1H
(3)InChIKey: NWJLHLTVRVTJGR-UHFFFAOYAD