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CAS No.: | 3088-42-4 |
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Name: | N-(2-CYANOETHYL)GLYCINE |
Molecular Structure: | |
Formula: | C5H8N2O2 |
Molecular Weight: | 128.131 |
Synonyms: | 2-(2-Cyanoethylamino)aceticacid;N-(2-Cyanoethyl)glycine;NSC 11804;NSC 133475;a-(b'-Cyanoethyl)aminoacetic acid;Glycine, N-(2-cyanoethyl)-; |
EINECS: | 221-418-1 |
Density: | 1.187 g/cm3 |
Melting Point: | 188-193 °C |
Boiling Point: | 343.1 °C at 760 mmHg |
Flash Point: | 161.3 °C |
Solubility: | almost transparency |
Appearance: | White Solid |
Hazard Symbols: | Xi |
Risk Codes: | 20/21 |
Safety: | 23 |
Transport Information: | 3276 |
PSA: | 73.12000 |
LogP: | -0.03482 |
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The Glycine,N-(2-cyanoethyl)-, with the CAS registry number 3088-42-4 and EINECS registry number 221-418-1, has the systematic name of N-(2-cyanoethyl)glycine. It is a kind of white solid, and belongs to the following product categories: Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives. And the molecular formula of the chemical is C5H8N2O2.
The characteristics of Glycine,N-(2-cyanoethyl)- are as followings: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.27; (4)ACD/LogD (pH 7.4): -3.44; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 30.28 cm3; (15)Molar Volume: 107.8 cm3; (16)Polarizability: 12×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.187 g/cm3; (19)Flash Point: 161.3 °C; (20)Enthalpy of Vaporization: 64.5 kJ/mol; (21)Boiling Point: 343.1 °C at 760 mmHg; (22)Vapour Pressure: 1.3E-05 mmHg at 25°C.
Uses of Glycine,N-(2-cyanoethyl)-: It can be used to produce N-(2-cyano-ethyl)-N-nitroso-glycine. This reaction will need reagent aq. HCl and NaNO2, and the yield is about 91%.
You should be cautious while dealing with this chemical. It is harmful by inhalation and in contact with skin. Therefore, you had better do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCCNCC(=O)O
(2)InChI: InChI=1/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)
(3)InChIKey: KZUBZCHAWPDYQX-UHFFFAOYAS