CAS No.1213269-23-8,WZ4002 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1213269-23-8
Name:	WZ4002
Article Data:	4

Formula:	C₂₅H₂₇ClN₆O₃
Molecular Weight:	494.981
Synonyms:	WZ-4002;
Density:	1.314
PSA:	95.34000
LogP:	5.27620

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Specification

The WZ4002 is an organic compound with the formula C₂₅H₂₇ClN₆O₃. With the CAS registry number 1213269-23-8, the systematic name of this chemical is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Physical properties about WZ4002 are: (1)ACD/LogP: 2.54; (2)ACD/LogD (pH 5.5): 0.5; (3)ACD/LogD (pH 7.4): 2.143; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 20.119; (6)ACD/KOC (pH 5.5): 5.235; (7)ACD/KOC (pH 7.4): 230.284; (8)#H bond acceptors: 9; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 91.85 Å²; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 136.936 cm³; (14)Molar Volume: 376.467 cm³; (15)Polarizability: 54.286×10^-24cm³; (16)Surface Tension: 59.979 dyne/cm; (17)Density: 1.315 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
(2)InChI: InChI=1/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
(3)InChIKey: ITTRLTNMFYIYPA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
(5)Std. InChIKey: ITTRLTNMFYIYPA-UHFFFAOYSA-N