CAS No.943319-70-8,Ponatinib Suppliers

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Basic Information

Molecular Structure:
CAS No.:	943319-70-8
Name:	Ponatinib
Article Data:	8

Formula:	C₂₉H₂₇F₃N₆O
Molecular Weight:	532.568
Synonyms:	AP24534(Ponatinib);
EINECS:	1308068-626-2
Density:	1.292 g/cm³
PSA:	65.77000
LogP:	4.40480

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Specification

The Ponatinib, with the CAS registry number 943319-70-8, is also known as AP24534(Ponatinib). This chemical's molecular formula is C₂₉H₂₇F₃N₆O and molecular weight is 532.5595. Its systematic name is called 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Physical properties of Ponatinib: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.958; (4)ACD/LogD (pH 7.4): 4.608; (5)ACD/BCF (pH 5.5): 33.463; (6)ACD/BCF (pH 7.4): 1494.855; (7)ACD/KOC (pH 5.5): 111.919; (8)ACD/KOC (pH 7.4): 4999.68; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 145.113 cm³; (14)Molar Volume: 412.237 cm³; (15)Surface Tension: 45.012 dyne/cm; (16)Density: 1.292 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
(2)InChI: InChI=1/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
(3)InChIKey: PHXJVRSECIGDHY-UHFFFAOYAL