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N-Desmethyldiltiazem-[d5] Maleate

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General Information
Catalog: BLP-012852
Molecular Formula: C21H19D5N2O4S.C4H4O4
Molecular Weight: 521.59

Chemical Structure

Description	N-Desmethyldiltiazem-[d5] Maleate is the labelled analogue of N-Desmethyldiltiazem Maleate, which is a metabolite of Diltiazem. Diltiazem is a nondihydropyridine calcium channel blocker which can be used in the treatment of hypertension.
Synonyms	N-Desmethyldiltiazem-d5 Maleate; (2S-cis)-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-1,5-benzothiazepin-4(5H)-one-d5 Maleate; N-Demethyldiltiazem-d5 Maleate; N-Monodesmethyldiltiazem-d5 Maleate
IUPAC Name	(Z)-but-2-enedioic acid;[(2S,3S)-5-[1,1-dideuterio-2-(trideuteriomethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Related CAS	86408-45-9 (unlabelled free base)
Canonical SMILES	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)OC.C(=CC(=O)O)C(=O)O
InChI	InChI=1S/C21H24N2O4S.C4H4O4/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2;5-3(6)1-2-4(7)8/h4-11,19-20,22H,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20+;/m1./s1/i2D3,13D2;
InChI Key	WHKYXZKKTHPZFD-GDEUHMDLSA-N
Purity	95% by HPLC; 98% atom D
Solubility	Soluble in Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
Appearance	White Solid
Storage	Store at -20°C under inert atmosphere