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CAS No.: | 14227-95-3 |
---|---|
Name: | N-CYANOACETYLPYRROLIDINE |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C7H10N2O |
Molecular Weight: | 138.169 |
Synonyms: | Pyrrolidine,1-(cyanoacetyl)- (7CI,8CI,9CI);1-(2-Cyanoacetyl)pyrrolidine;1-(Cyanoacetyl)pyrrolidine;3-Oxo-3-(1-pyrrolidinyl)propanenitrile;Cyanoaceticacid pyrrolidide;NSC 102766; |
EINECS: | 238-096-3 |
Density: | 1.142 g/cm3 |
Melting Point: | 73-74°C |
Boiling Point: | 313.9 °C at 760 mmHg |
Flash Point: | 143.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22 |
Safety: | 23-36/37/39 |
Transport Information: | 3276 |
PSA: | 44.10000 |
LogP: | 0.46038 |
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This chemical is called 1-(Cyanoacetyl)pyrrolidine, and its CAS registry number is 14227-95-3. With the molecular formula of C7H10N2O, its molecular weight is 138.17. In addition, this chemical should be sealed in the ventilated and dry place, away from oxides.
Other characteristics of the 1-(Cyanoacetyl)pyrrolidine can be summarised as followings: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.21; (4)ACD/LogD (pH 7.4): -2.84; (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): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 35.76 cm3; (15)Molar Volume: 120.9 cm3; (16)Polarizability: 14.17×10-24cm3; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.142 g/cm3; (19)Flash Point: 143.7 °C; (20)Enthalpy of Vaporization: 55.51 kJ/mol; (21)Boiling Point: 313.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000481 mmHg at 25°C.
Uses of this chemical: The 1-(Cyanoacetyl)pyrrolidine could react with 5-nitro-pyrimidine, and obtain the (2-amino-5-nitro-pyridin-3-yl)-pyrrolidin-1-yl-methanone. This reaction needs the reagent of triethylamine, and the solvent of methanol. The yield is 55 %. In addition, this reaction should be taken for 90 hours at the temperature of 20 °C.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful / irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. InChI: InChI=1/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2
2.Smiles: C1CCCN1C(=O)CC#N