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CAS No.: | 388082-77-7 |
---|---|
Name: | Lapatinib ditosylate |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C29H26ClFN4O4S.2(C7H8O3S) |
Molecular Weight: | 753.272 |
Synonyms: | N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine 4-methylbenzenesulfonate (1:2); |
EINECS: | 1312995-182-4 |
Melting Point: | 240-242 °C |
Boiling Point: | 750.7 °C at 760 mmHg |
Flash Point: | 407.8 °C |
Appearance: | Yellow solid |
Safety: | 24/25 |
PSA: | 240.23000 |
LogP: | 12.32880 |
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The Tykerb is an organic compound with the formula C29H26ClFN4O4S.2(C7H8O3S). The IUPAC name of this chemical is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid. With the CAS registry number 388082-77-7, it is also named as 4-Methylbenzolsulfonsäure--N-{3-chlor-4-[(3-fluorbenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]chinazolin-4-amin(2:1). The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Tyrosine Kinase Inhibitors.
Physical properties about Tykerb are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 97.15 Å2; (7)Flash Point: 407.8 °C; (8)Enthalpy of Vaporization: 109.42 kJ/mol; (9)Boiling Point: 750.7 °C at 760 mmHg; (10)Vapour Pressure: 2.03E-22 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccc(cc1)C.O=S(=O)(O)c1ccc(cc1)C.Fc1cccc(c1)COc2ccc(cc2Cl)Nc5ncnc4c5cc(c3oc(cc3)CNCCS(=O)(=O)C)cc4
(2)InChI: InChI=1/C29H26ClFN4O4S.2C7H8O3S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10)
(3)InChIKey: UWYXLGUQQFPJRI-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C29H26ClFN4O4S.2C7H8O3S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10)
(5)Std. InChIKey: UWYXLGUQQFPJRI-UHFFFAOYSA-N