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| CAS No.: | 267243-28-7 |
|---|---|
| Name: | Canertinib |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C24H25ClFN5O3 |
| Molecular Weight: | 485.946 |
| Synonyms: | 4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propyloxy]-6-[(vinylcarbonyl)amino]quinazoline;Cl 1033;N-[4-(3-Chloro-4-fluorophenylamino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]acrylamide; |
| EINECS: | 1308068-626-2 |
| Density: | 1.355 g/cm3 |
| Melting Point: | 188-190° |
| Boiling Point: | 691 °C at 760 mmHg |
| Flash Point: | 371.7 °C |
| Appearance: | white or similar to white crystalline powder |
| PSA: | 88.61000 |
| LogP: | 4.47540 |
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Specification
This chemical is called N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-(morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide, and it can also be named as Canertinib [INN:BAN]. With the molecular formula of C24H25ClFN5O3, its molecular weight is 485.94. The CAS registry number of this chemical is 267243-28-7. Additionally, its classification codes are Antineoplastic; Epidermal Growth Factor Receptor (EGFR) Inhibitor.
Other characteristics of the N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-(morpholin-4-yl)propoxy)quinazolin-6-yl)prop-2-enamide can be summarised as followings: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 13.72; (7)ACD/KOC (pH 5.5): 5.21; (8)ACD/KOC (pH 7.4): 190.31; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 71.03 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 130.74 cm3; (15)Molar Volume: 358.4 cm3; (16)Polarizability: 51.83×10-24cm3; (17)Surface Tension: 61.3 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 371.7 °C; (20)Enthalpy of Vaporization: 101.26 kJ/mol; (21)Boiling Point: 691 °C at 760 mmHg; (22)Vapour Pressure: 6.08E-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1ccc(cc1Cl)Nc4ncnc3cc(OCCCN2CCOCC2)c(NC(=O)\C=C)cc34
2.InChI: InChI=1/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
3.InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYAG