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| CAS No.: | 118409-59-9 |
|---|---|
| Name: | AG 99 |
| Molecular Structure: | |
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| Formula: | C10H8N2O3 |
| Molecular Weight: | 204.1821 |
| Synonyms: | NSC 638077;NSC 666250;Tyrphostin 11;Tyrphostin A 46; |
| Density: | 1.482 g/cm3 |
| Boiling Point: | 544.4 °C at 760 mmHg |
| Flash Point: | 283 °C |
| Appearance: | Off-white solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 107.34000 |
| LogP: | 1.19038 |
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- Total:6 Page 1 of 1 1
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Specification
The 2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)-, with its CAS registry number 118409-59-9, has the systematic name of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide. With its molecular foumula of C10H8N2O3, it has the formula weight of 204.18. And its product categories are including Alcohol; Protein Kinase. When store it, you should keep it sealed at 2-8 °C in the dry and well-ventilated place, and this chemical will not decompose if follow the using and storage specifications.
The characteristics of 2-Propenamide,2-cyano-3-(3,4-dihydroxyphenyl)- are as follows: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.3; (8)ACD/KOC (pH 7.4): 22.85; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.56 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 53.85 cm3; (15)Molar Volume: 137.7 cm3; (16)Polarizability: 21.35×10-24cm3; (17)Surface Tension: 85.2 dyne/cm; (18)Density: 1.482 g/cm3; (19)Flash Point: 283 °C; (20)Enthalpy of Vaporization: 85.38 kJ/mol; (21)Boiling Point: 544.4 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-12 mmHg at 25°C; (23)Exact Mass: 204.053492; (24)MonoIsotopic Mass: 204.053492; (25)Topological Polar Surface Area: 107; (26)Heavy Atom Count: 15; (27)Complexity: 329; (28)Defined Bond StereoCenter Count: 1; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Donor Count: 3; (31)Feature 3D Ring Count: 1.
When you are dealing with this chemical, you should be careful. For being harmful if swallowed, it may cause damage to health. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:N#C/C(=C\c1cc(O)c(O)cc1)C(=O)N
(2)InChI:InChI=1/C10H8N2O3/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:USOXQZNJFMKTKJ-XVNBXDOJBG
(4)Std. InChI:InChI=1S/C10H8N2O3/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+
(5)Std. InChIKey:USOXQZNJFMKTKJ-XVNBXDOJSA-N