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CAS No.: | 868-54-2 |
---|---|
Name: | 2-AMINO-1-PROPENE-1,1,3-TRICARBONITRILE |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C6H4N4 |
Molecular Weight: | 132.125 |
Synonyms: | (1-Amino-2-cyanoethylidene)malononitrile;1,1,3-Tricyano-2-amino-1-propene;1,1,3-Tricyano-2-aminopropene;2-Amino-1,1,3-propenetricarbonitrile;2-Amino-1,1,3-tricyano-1-propene;2-Amino-1,1,3-tricyanopropene;2-Amino-1-propene-1,1,3-tricarbonitrile;Malononitrile, dimer;NSC 77901;TCAP;TRIAP;U 9189;Upjohn 9189; |
EINECS: | 212-777-5 |
Density: | 1.262 g/cm3 |
Melting Point: | 171-173 °C (lit. ) |
Boiling Point: | 591.9 °C at 760 mmHg |
Flash Point: | 311.8 °C |
Appearance: | light pink to beige or light brownish |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 22-24/25 |
PSA: | 97.39000 |
LogP: | 0.86034 |
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol for 0.5h; Product distribution; Heating; further solvents and reagents; | 87% |
With potassium hydroxide In ethanol for 0.5h; Heating; | 87% |
With sodium hydride In dimethyl sulfoxide; paraffin oil at 20℃; | 87% |
malononitrile
A
4,6-Diamino-2-cyanmethyl-3,4-pyridincarbonitril
B
1,3,5-triamino-2,4,6-tricyanobenzene
C
1,1,3-tricyano-2-amino-1-propene
Conditions | Yield |
---|---|
[Cu2(OAc)4(H2O)2] In 1,4-dioxane for 72h; Heating; | A 26% B 7% C 14% |
tetrahydrofuran
diethyl ether
malononitrile
1,1,3-tricyano-2-amino-1-propene
Conditions | Yield |
---|---|
Reaktion der Natrium-Verbindung; |
Conditions | Yield |
---|---|
Reaktion der Natrium-Verbindung; |
hydrogenchloride
malononitrile
benzene
1,1,3-tricyano-2-amino-1-propene
ethanol
dinitrogen tetraoxide
malononitrile
A
1,1,3-tricyano-2-amino-1-propene
B
ethyl 2-cyanoacetate
Conditions | Yield |
---|---|
Reaktion der Natrium-Verbindung; |
malononitrile
A
2-cyanomethyl-1,1,3,3-tetracyanopropene
B
1,1,3-tricyano-2-amino-1-propene
Conditions | Yield |
---|---|
With potassium hydroxide In water |
1,1,3-tricyano-2-amino-1-propene
3,3,3-trifluoroprop-1-ynyl-phosphonic acid diethyl ester
diethyl (2,4-diamino-3,5-dicyano-6-(trifluoromethyl)phenyl)phosphonate
Conditions | Yield |
---|---|
With potassium carbonate In toluene Inert atmosphere; Reflux; | 98% |
With potassium carbonate In toluene Reflux; | 98% |
3-trifluoromethylphenylazide
1,1,3-tricyano-2-amino-1-propene
Conditions | Yield |
---|---|
With sodium methylate In methanol Reflux; | 98% |
Conditions | Yield |
---|---|
With Oksipav AP (cocamidopropyldimethylamine oxides) In water for 2h; Knoevenagel Condensation; | 98% |
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The 1-Propene-1, 1, 3-tricarbonitrile, 2-amino-, with the CAS registry number of 868-54-2, is also known as 1, 1, 3-Tricyano-2-amino-1-propene and 2-Amino-1, 1, 3-tricyanopropene. Its EINECS registry number is 212-777-5. This chemical's molecular formula is C6H4N4 and molecular weight is 132.12. What's more, its IUPAC name is called 2-Aminoprop-1-ene-1, 1, 3-tricarbonitrile.This chemical is a nootropic drug which mimics the function of nerve growth factor and increases the growth of nerves and tissue regeneration both in isolated tissues and in vivo.
Physical properties about 1-Propene-1, 1, 3-tricarbonitrile, 2-amino- are: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.24; (8)ACD/KOC (pH 7.4): 20.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.61 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 32.86 cm3; (15)Molar Volume: 104.6 cm3; (16)Polarizability: 13.02×10-24 cm3; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 1.262 g/cm3; (19)Flash Point: 311.8 °C; (20)Enthalpy of Vaporization: 88.28 kJ/mol; (21)Boiling Point: 591.9 °C at 760 mmHg; (22)Melting Point: 171-173 °C (lit. ); (23)Vapour Pressure: 5.54E-14 mmHg at 25°C.
Preparation: this chemical can be prepared by Malononitrile by heating 30 min. The reaction needs reagent KOH and solvent Ethanol. The yield is about 87%.
Uses: (1) it is used as releasing oxygen inhibitors of light combination reaction; (2) it can be used to make plastics; (3) it is used to produce other chemicals. For example, it is used to produce C16H7N6(1-)*C4H9N*H(1+) by reaction with Pyrrolidine and Benzylidene-malononitrile.
This reaction needs two steps, the reaction conditions are 1.) THF, CHCl3, 35-40 °C, 45 min; 2.) THF, room temp., 1 h, reagent DDQ.
When you are dealing with this chemical, you should be very careful. The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes for it may cause damage to health.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CCC(=C(/C#N)C#N)\N
(2) InChI: InChI=1/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
(3) InChIKey: BNHGNFYPZNDLAF-UHFFFAOYAY
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01433 |