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CAS No.: | 76823-93-3 |
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Name: | 3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H13N5S2 |
Molecular Weight: | 241.341 |
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]-; |
EINECS: | 403-710-2 |
Density: | 1.49 g/cm3 |
Melting Point: | 128-132 °C(lit.) |
Boiling Point: | 452.4 °C at 760 mmHg |
Flash Point: | 227.4 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-43 |
Safety: | 22-24-37 |
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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