3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile supplier

Name
3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile
EINECS 403-710-2
CAS No. 76823-93-3
Article Data3
CAS DataBase
Density 1.49 g/cm³
Solubility
Melting Point 128-132 °C(lit.)
Formula C₉H₁₃N₅S₂
Boiling Point 452.4 °C at 760 mmHg
Molecular Weight 241.341
Flash Point 227.4 °C
Transport Information
Appearance
Safety 22-24-37
Risk Codes 22-43
Molecular Structure
Hazard Symbols Xn
Synonyms 1-{[(2-cyanoethyl)sulfanyl](1,3-thiazol-4-yl)methyl}guanidine;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;2-{[(2-Cyanoethyl)sulfanyl](1,3-thiazol-4-yl)methyl}guanidine;guanidine, N''-[[(2-cyanoethyl)thio]-4-thiazolylmethyl]-;
PSA
LogP

3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile Specification

with the CAS registry number 76823-93-3 and EINECS registry number 403-710-2, has the systematic name of 1-{[(2-cyanoethyl)sulfanyl](1,3-thiazol-4-yl)methyl}guanidine. It belongs to the following product categories: Building Blocks; Heterocyclic Building Blocks; Thiazoles. And the molecular formula of the chemical is C₉H₁₃N₅S₂.

The characteristics of Guanidine,[4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]- (9Cl) are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 152.12 Å²; (10)Index of Refraction: 1.727; (11)Molar Refractivity: 64.33 cm³; (12)Molar Volume: 161.6 cm³; (13)Polarizability: 25.5×10^-24cm³; (14)Surface Tension: 70.4 dyne/cm; (15)Density: 1.49 g/cm³; (16)Flash Point: 227.4 °C; (17)Enthalpy of Vaporization: 71.17 kJ/mol; (18)Boiling Point: 452.4 °C at 760 mmHg; (19)Vapour Pressure: 2.24E-08 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful if swallowed, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Do not breathe dust, and wear suitable gloves to avoid contacting with skin.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: NC(=N)NC(SCCC#N)c1cscn1
(2)InChI: InChI=1/C8H11N5S2/c9-2-1-3-15-7(13-8(10)11)6-4-14-5-12-6/h4-5,7H,1,3H2,(H4,10,11,13)
(3)InChIKey: IHDQCVOUKVGHBC-UHFFFAOYAX

Product Name

3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile

3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile Specification

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