2-(piperazin-1-yl)pyrimidine dihydrochloride

• ChemBase ID: 152264
• Molecular Formular: C8H14Cl2N4
• Molecular Mass: 237.12956
• Monoisotopic Mass: 236.05955183
• SMILES: c1cnc(nc1)N1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1ncccn1.Cl.Cl
• InChI: InChI=1S/C8H12N4.2ClH/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;;/h1-3,9H,4-7H2;2*1H
• InChIKey: ZNZGJSLHXOMREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: pyrimidinylpiperazine dihydrochloride
• Synonyms: 2-(1-Piperazinyl)pyrimidine dihydrochloride; 2-Piperazinopyrimidine dihydrochloride; 1-(2-Pyrimidyl)piperazine dihydrochloride; 1-(2-Pyrimidinyl)piperazine dihydrochloride; 1-(2-Pyrimidinyl)piperazine; 2-Piperazinopyrimidine; 4-(2-Pyrimidinyl)piperazine; CM 56324H; MJ 13653; N-2-Pyrimidinylpiperazine; PmP; 1-PP; 2-(1-Piperazinyl)pyrimidine; 2-(1-哌嗪基)嘧啶 二盐酸盐; 2-哌嗪嘧啶 二盐酸盐; 1-(2-嘧啶基)哌嗪 二盐酸盐; 1-(2-嘧啶基)哌嗪二盐酸盐

Database IDs

• CAS Number: 20980-22-7; 94021-22-4
• EC Number: 301-415-2
• MDL Number: MFCD00012779
• Beilstein Number: 151178
• PubChem SID: 24888083; 162246409
• PubChem CID: 11680272

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

• Solubility: Chloroform
• Apperance: Low Melting Pale Yellow Solid
• Melting Point: 282-287 °C; 282-287 °C(lit.); ca 280°C dec.

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic
• RTECS: UV9702000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥96.0% (HPLC); 98+%
• Empirical Formula (Hill Notation): C8H12N4 · 2HCl

DETAILS

Sigma Aldrich - 83125

Packaging
25 g in glass bottle

Toronto Research Chemicals - P481300

2-(1-Piperazinyl)pyrimidine is the major metabolite of Tandospirone (T006430).

REFERENCES

• Goa, K., et al.: Drugs, 32, 114 (1986)
• Lamberg, T., et al.: Clin. Pharmacol. Ther., 63, 640 (1986)
• Niwa, T., et al.: Biol. Pharm. Bull 28, 1711 (1986)
• Natsui, K., et al.: Eur. J. Drug Metab. Pharmacokinet., 32, 233 (1986)