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| CAS No.: | 110-85-0 |
|---|---|
| Name: | 1,4-Diazacyclohexane |
| Article Data: | 308 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H10N2 |
| Molecular Weight: | 86.1368 |
| Synonyms: | 1,4-Diazacyclohexane;1,4-Piperazine;Antiren;Diethylenediamine;Dispermine;Eraverm;Hexahydropyrazine;Lumbrical;Pipersol;Pyrazinehexahydride;Uvilon;Vermex;Wurmirazin;Piperazine anhydrous; |
| EINECS: | 203-808-3 |
| Density: | 0.874 g/cm3 |
| Melting Point: | 109-112 °C(lit.) |
| Boiling Point: | 149.324 °C at 760 mmHg |
| Flash Point: | 49.726 °C |
| Solubility: | Soluble in water, ethanol. Insoluble in diethyl ether |
| Appearance: | needle-like white or colorless crystals |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-42/43-52/53 |
| Safety: | 22-26-36/37/39-45-61 |
| Transport Information: | UN 2579 8/PG 3 |
| PSA: | 24.06000 |
| LogP: | -0.16320 |
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| Conditions | Yield |
|---|---|
| With hydrogen; sodium sulfate In 1,4-dioxane at 180℃; under 66756.7 Torr; for 6h; Reagent/catalyst; Autoclave; | 80.7% |
| With aluminum oxide; nitrogen at 400 - 450℃; | |
| With 1,4-dioxane; nickel at 200℃; |
| Conditions | Yield |
|---|---|
| With ammonia; hydrogen; potassium hydroxide In ethanol at 80℃; under 90009 Torr; Pressure; Reagent/catalyst; Solvent; Temperature; Time; | A 1.03% B 97.53% |
| Conditions | Yield |
|---|---|
| With ammonia; (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine] In toluene at 155℃; under 42754.3 Torr; for 12h; Autoclave; | |
| With ammonia; (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine] In toluene at 180℃; under 27002.7 Torr; for 12h; Autoclave; | |
| With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); ammonia; [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine] at 155℃; for 12h; Temperature; Inert atmosphere; Autoclave; |
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ethylenediamine
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1,5-diamino-3-azapentane
A
- 110-85-0
piperazine
B
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1,4-diaza-bicyclo[2.2.2]octane
| Conditions | Yield |
|---|---|
| With ZSM-5 type zeolite In water at 370℃; pH=10; Temperature; pH-value; | A 63% B 17% |
| With ZSM-5 type zeolite In water at 330℃; pH=10; Temperature; pH-value; | A 44% B 56% |
| With ZSM-5 type zeolite with Na exchange rate of 62percent In water at 290℃; Reagent/catalyst; Temperature; | |
| With Na-ion exchanged ZSM-5 type zeolite In water at 290 - 600℃; Gas phase; | |
| With β-type iron silicate at 320℃; Reagent/catalyst; |
| Conditions | Yield |
|---|---|
| With hydrogen; sodium sulfate at 210℃; under 88508.9 Torr; for 6h; Reagent/catalyst; Autoclave; | 70% |
| With 1,4-dioxane; hydrogen; nickel at 200℃; under 28 Torr; | |
| With palladium on magnesium oxide In acetonitrile at 160℃; for 6.5h; Autoclave; Inert atmosphere; | 80 %Chromat. |
| Conditions | Yield |
|---|---|
| With ZSM-5 type zeolite In water at 350℃; | A 26% B 53% |
| With water; Na-type ZSM-5(2) at 350 - 370℃; | A 20.2% B 47.7% |
| Na-type ZSM-5(6) at 355 - 380℃; | A 18.9% B 39.9% |
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride In tetrachloromethane at 30 - 60℃; for 20h; Inert atmosphere; | 90% |
| Conditions | Yield |
|---|---|
| With tetralin; nickel at 150℃; | |
| With tetralin; hydrogen; nickel at 170℃; | |
| With monoaluminum phosphate at 400 - 430℃; |
| Conditions | Yield |
|---|---|
| With methanesulfonic acid; ruthenium(1,1,1-tris(di(3,5-dimethylphenyl)phosphinomethyl)ethane)(η4-trimethylenemethane); hydrogen In tetrahydrofuran at 180℃; under 75007.5 Torr; for 16h; Autoclave; Schlenk technique; | 84% |
| With i-Amyl alcohol; sodium | |
| With sulfuric acid | |
| With hydrogenchloride at 20℃; |
| Conditions | Yield |
|---|---|
| With ammonia; C28H44BNOP2Ru In toluene at 180℃; under 21002.1 Torr; for 24h; Product distribution / selectivity; Autoclave; Inert atmosphere; | |
| With ammonia; hydrogen; chlorocarbonylhydrido[4,5-bis(dicyclohexylphosphinomethyl)acridine]ruthenium(II) In toluene at 180℃; under 49580 Torr; for 12h; Product distribution / selectivity; Autoclave; Inert atmosphere; | |
| With ammonia; (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine] In toluene at 155℃; under 31503.2 Torr; for 12h; Autoclave; |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 8; Label: Corrosive
Specification
The Piperazine, with the CAS registry number 110-85-0, is also known as 1,4-Diazacyclohexane. It belongs to the product categories of Blocks; BuildingBlocks; Organics; Heterocycles; Isotope Labelled Compounds. Its EINECS number is 203-808-3. This chemical's molecular formula is C4H10N2 and molecular weight is 86.13. What's more, its systematic name is Piperazine. Its classification codes are: (1) Agricultural Chemical; (2)Anthelmintic; (3)Anthelmintics; (4)Anti-Infective Agents; (5)Antinematodal agents; (6)Antiparasitic Agents; (7)Drug / Therapeutic Agent; (8)Human Data; (9)Skin / Eye Irritant; (10)Unspecified / Unclassified pesticide. This chemical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. This chemical is commonly used as a pharmaceutical intermediate. It is also used in the manufacture of plastics, resins, pesticides, brake fluid and other industrial materials.
Physical properties of Piperazine are: (1)ACD/LogP: -1.171; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.41; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 24.06 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 25.143 cm3; (15)Molar Volume: 98.521 cm3; (16)Polarizability: 9.968×10-24cm3; (17)Surface Tension: 27.6 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 49.726 °C; (20)Enthalpy of Vaporization: 38.624 kJ/mol; (21)Boiling Point: 149.324 °C at 760 mmHg; (22)Vapour Pressure: 4.0 mmHg at 25°C.
Uses of Piperazine: it can be used to produce 1-(3-methyl-butyl)-piperazine by heating. It will need reagent triethylamine and solvent ethanol with the reaction time of 17 hours. The yield is about 62%.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It may cause sensitisation by inhalation and skin contact. This substance is harmful to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). You should avoid releasing it to the environment, and you need refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: C1CNCCN1
(2)Std. InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
(3)Std. InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| child | TDLo | oral | 75mg/kg (75mg/kg) | BEHAVIORAL: SLEEP GASTROINTESTINAL: NAUSEA OR VOMITING | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 478, 1969. |
| mouse | LC50 | inhalation | 5400mg/m3/2H (5400mg/m3) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: EXCITEMENT | Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 116, 1979. |
| mouse | LD50 | intraperitoneal | 1900mg/kg (1900mg/kg) | Progress in Biochemical Pharmacology. Vol. 1, Pg. 542, 1965. | |
| mouse | LD50 | intravenous | 1180mg/kg (1180mg/kg) | Drugs in Japan Vol. 6, Pg. 635, 1982. | |
| mouse | LD50 | oral | 600mg/kg (600mg/kg) | Bollettino Chimico Farmaceutico. Vol. 103, Pg. 414, 1964. | |
| rabbit | LD50 | skin | 4mL/kg (4mL/kg) | Union Carbide Data Sheet. Vol. 7/16/1965, | |
| rat | LD50 | intramuscular | > 2500mg/kg (2500mg/kg) | Drugs in Japan Vol. 6, Pg. 635, 1982. | |
| rat | LD50 | intravenous | 1340mg/kg (1340mg/kg) | Drugs in Japan Vol. 6, Pg. 635, 1982. | |
| rat | LD50 | oral | 1900mg/kg (1900mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: EXCITEMENT | Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 116, 1979. |
| rat | LD50 | subcutaneous | 3700mg/kg (3700mg/kg) | Drugs in Japan Vol. 6, Pg. 635, 1982. |