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122520-86-9

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Basic Information
CAS No.: 122520-86-9
Name: AG 213
Article Data: 5
Molecular Structure:
Molecular Structure of 122520-86-9 (AG 213)
Formula: C10H8N2O2S
Molecular Weight: 220.252
Synonyms: 2-Propenethioamide,2-cyano-3-(3,4-dihydroxyphenyl)-, (E)-;AG 213;Tyrphostin AG 213;α-cyano-3,4-dihydroxythiocinnamamide;2-Cyano-3-(3,4-dihydroxy-phenyl)-thioacrylamide;
Density: 1.512 g/cm3
Boiling Point: 474.497 °C at 760 mmHg
Flash Point: 240.767 °C
Solubility: DMSO: 50 mg/mL, clear, orange
Appearance: White solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 122.36000
LogP: 1.99118
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Specification

The 2-Propenethioamide,2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)-, with the CAS registry number 122520-86-9, is also known as Tyrphostin AG 213. It belongs to the product categories of Protein Kinase; Intracellular Signaling. This chemical's molecular formula is C10H8N2O2S and molecular weight is 220.25. What's more, its systematic name is (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide. The product should be sealed and stored in containers with dry inert gas which are placed in cool, ventilated and dry places. Its storage temperature is 2-8 °C.

Physical properties of 2-Propenethioamide,2-cyano-3-(3,4-dihydroxyphenyl)-, (2E)- are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 77; (8)ACD/KOC (pH 7.4): 72; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 122.36 Å2; (13)Index of Refraction: 1.78; (14)Molar Refractivity: 61.119 cm3; (15)Molar Volume: 145.625 cm3; (16)Polarizability: 24.23×10-24 cm3; (17)Surface Tension: 99.646 dyne/cm; (18)Density: 1.512 g/cm3; (19)Flash Point: 240.767 °C; (20)Enthalpy of Vaporization: 76.6 kJ/mol; (21)Boiling Point: 474.497 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(\C=C(/C#N)C(N)=S)cc1O
(2)InChI: InChI=1/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
(3)InChIKey: ZGHQGWOETPXKLY-XVNBXDOJBR