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| CAS No.: | 4491-92-3 |
|---|---|
| Name: | 1-(2-Cyanoethyl)-4-methylpiperazine |
| Molecular Structure: | |
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| Formula: | C8H15N3 |
| Molecular Weight: | 153.227 |
| Synonyms: | 4-METHYL-1-PIPERAZINEPROPANENITRILE;3-(4-Methylpiperazino)propionitrile;1-Piperazinepropanenitrile,4-methyl-(9CI);4-Methyl-1-piperazinepropionitrile, 98%;3-(4-methylpiperazinyl)propanenitrile; |
| Density: | 0.981 g/cm3 |
| Melting Point: | 97-98 °C |
| Boiling Point: | 273 °C at 760 mmHg |
| Flash Point: | 113.6 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/38:Irritating to eyes and skin.; |
| Risk Codes: | 20/21/22-36/38 |
| Safety: | 26-36/37/39 |
| PSA: | 30.27000 |
| LogP: | 0.02328 |
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Specification
The IUPAC name of this chemical is 3-(4-Methylpiperazin-1-yl)propanenitrile. With CAS registry number of 4491-92-3, it is also called 4-Methyl-1-piperazinepropanenitrile. The product category of this product is Piperidine. In addition, the formula is C8H15N3 and the molecular weight is 153.22.
Physical properties about 1-(2-Cyanoethyl)-4-methylpiperazine are: (1)ACD/LogP: -0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.14; (4)ACD/LogD (pH 7.4): -1.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.27 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 44.16 cm3; (15)Molar Volume: 156 cm3; (16)Polarizability: 17.5×10-24 cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 0.981 g/cm3; (19)Flash Point: 113.6 °C; (20)Enthalpy of Vaporization: 51.13 kJ/mol; (21)Boiling Point: 273 °C at 760 mmHg; (22)Vapour Pressure: 0.0059 mmHg at 25°C.
Uses of 1-(2-Cyanoethyl)-4-methylpiperazine: It can be used to produce acido 3-(4-metilpiperazin-1-il)propionico dicloridrato. This reaction needs reagent 10N HCl by heating. The reaction time is 8 hours. The yield is 73%.
-4-methylpiperazine.gif)
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES:N#CCCN1CCN(CC1)C
(2)InChI:InChI=1/C8H15N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4-8H2,1H3
(3)InChIKey:XMZMOGFGIJQCHN-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C8H15N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4-8H2,1H3
(5)Std. InChIKey:XMZMOGFGIJQCHN-UHFFFAOYSA-N