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133550-30-8

Basic Information
CAS No.: 133550-30-8
Name: AG490
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 133550-30-8 (AG490)
Formula: C17H14N2O3
Molecular Weight: 294.31
Synonyms: 2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (E)-;AG 490;Tyrphostin AG490;(2E)-N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide;
EINECS: N/A
Density: 1.337 g/cm3
Melting Point: 215
Boiling Point: 615.21 °C at 760 mmHg
Flash Point: 325.867 °C
Solubility: ethanol: 5 mg/mL
Appearance: Yellow solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 93.35000
LogP: 2.71208
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    AG 490

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Specification

The 2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (2E)-, with CAS registry number 133550-30-8, belongs to the following product categories: (1)Protein Kinase; (2)Intracellular Signaling. It has the systematic name of (2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide. This chemical is a kind of yellow solid. And it should be stored at the temperature of −20°C. Its classification codes are Antineoplastic Agents and Enzyme Inhibitors.

Physical properties of 2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (2E)-: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 23.59; (6)ACD/BCF (pH 7.4): 22.1; (7)ACD/KOC (pH 5.5): 334.27; (8)ACD/KOC (pH 7.4): 313.19; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 62.56 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 83.03 cm3; (15)Molar Volume: 220.1 cm3; (16)Polarizability: 32.91×10-24cm3; (17)Surface Tension: 66.8 dyne/cm; (18)Density: 1.337 g/cm3; (19)Flash Point: 325.9 °C; (20)Enthalpy of Vaporization: 94.62 kJ/mol; (21)Boiling Point: 615.2 °C at 760 mmHg; (22)Vapour Pressure: 9.95E-16 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (2E)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C/C(=C\c1cc(O)c(O)cc1)C(=O)NCc2ccccc2
(2)InChI: InChI=1/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
(3)InChIKey: TUCIOBMMDDOEMM-RIYZIHGNBC
(4)Std. InChI: InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
(5)Std. InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N