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| CAS No.: | 257933-82-7 |
|---|---|
| Name: | PELITINIB |
| Molecular Structure: | |
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| Formula: | C24H23ClFN5O2 |
| Molecular Weight: | 467.93 |
| Synonyms: | WAY-EKB 569;(2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide;EKB 569;Pelitinib; |
| EINECS: | 803-625-4 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 173-178°C |
| Boiling Point: | 655.5 °C at 760 mmHg |
| Flash Point: | 350.2 °C |
| Appearance: | off-white solid |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 90.28000 |
| LogP: | 5.24358 |
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Specification
The cas register number of Pelitinib is 257933-82-7. It also can be called as (2E)-N-[4-[(3-Chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide and the IUPAC Name about this chemical is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide. It belongs to the following product categories, such as API, All Inhibitors, pyridine, Inhibitors, Intermediates & Fine Chemicals, Pharmaceuticals, Tyrosine Kinase Inhibitors and so on. Pelitinib is a tyrosine kinase inhibitor and it can be used to prepare formulation for treating primary or secondary cancer. This chemical is an EGF receptor kinase inhibitor.
Physical properties about Pelitinib are: (1)ACD/LogP: 4.49; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 3.92; (4)ACD/BCF (pH 5.5): 8.2; (5)ACD/BCF (pH 7.4): 413.45; (6)ACD/KOC (pH 5.5): 35.59; (7)ACD/KOC (pH 7.4): 1794.51; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 72.7Å2; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 126.3 cm3; (14)Molar Volume: 348.4 cm3; (15)Polarizability: 50.07x10-24cm3; (16)Surface Tension: 63.3 dyne/cm; (17)Enthalpy of Vaporization: 96.53 kJ/mol; (18)Boiling Point: 655.5 °C at 760 mmHg; (19)Vapour Pressure: 4.64E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1Cl)Nc2c3cc(c(OCC)cc3ncc2C#N)NC(=O)/C=C/CN(C)C
(2)InChI: InChI=1/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
(3)InChIKey: WVUNYSQLFKLYNI-AATRIKPKBH
(4)Std. InChI: InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
(5)Std. InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N