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Dasatinib N-Oxide

CAT: 0572-TRC-D193610-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D193610-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
910297-52-8
Synonyms
5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxido-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-; N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxido-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide; Dasatinib N-Oxide
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CC[N+]([O-])(CCO)CC4)s2
Molecular Formula
C22 H26 Cl N7 O3 S
Molecular Weight
504
InChI
InChI=1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
Additionnal Information
IUPAC name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

Dasatinib n-oxide is an aromatic amide.

CAS Number910297-52-8
PubChem CID11854535
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Molecular FormulaC22H26ClN7O3S
Molecular Weight504.0
XLogP3.6
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity687
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CC[N+](CC4)(CCO)[O-]
InChI
InChI=1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKey
UEFNEEZCTQCRAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CAS: 910297-52-8
CID: 11854535
Formula: C22H26ClN7O3S
MW: 504.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.0
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass503.1506366
Monoisotopic Mass503.1506366
Topological Polar Surface Area150 Ų
Heavy Atom Count34
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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