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N-Boc-N-deshydroxyethyl Dasatinib-[d8]

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General Information
Catalog: BLP-004922
CAS: 1263379-04-9
Molecular Formula: C25H22D8ClN7O3S
Molecular Weight: 552.12

Chemical Structure

Description	N-Boc-N-deshydroxyethyl Dasatinib-[d8] is the labelled analogue of N-Boc-N-deshydroxyethyl Dasatinib, which is a derivative of Dasatinib.
Synonyms	N-Boc-N-deshydroxyethyl Dasatinib D8; N-(2-Chloro-6-methylphenyl)-2-[[2-methyl-6-(1-(4-boc-piperazinyl-d8))-4-pyrimidinyl]amino]-5-thiazolecarboxamide
IUPAC Name	tert-butyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
Related CAS	1159977-13-5 (unlabelled)
Isomeric SMILES	[2H]C1(C(N(C(C(N1C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C)([2H])[2H])([2H])[2H])C(=O)OC(C)(C)C)([2H])[2H])[2H]
Canonical SMILES	CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)C(=O)OC(C)(C)C
InChI	InChI=1S/C25H30ClN7O3S/c1-15-7-6-8-17(26)21(15)31-22(34)18-14-27-23(37-18)30-19-13-20(29-16(2)28-19)32-9-11-33(12-10-32)24(35)36-25(3,4)5/h6-8,13-14H,9-12H2,1-5H3,(H,31,34)(H,27,28,29,30)/i9D2,10D2,11D2,12D2
InChI Key	CJIZAWDYZXXVSM-PMCMNDOISA-N
Melting Point	>243°C (dec.)
Purity	>98%
Solubility	Soluble in DMSO, Methanol; Sparingly soluble in Ethyl Acetate
Appearance	White to Off-white Solid
Storage	Store at 2-8°C