Name: (2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl carbamic acid 1-Chloroethyl Ester-[d3]
Brand: BOC Sciences
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General Information

Catalog: BLP-006139

CAS: 1246812-21-4

Molecular Formula: C24H24D3ClN2O6S

Molecular Weight: 510.02

Chemical Structure

(2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl carbamic acid 1-Chloroethyl Ester-[d3]

Description	(2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl carbamic acid 1-Chloroethyl Ester-[d3] is the labelled analogue of (2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl carbamic acid 1-Chloroethyl Ester, which is an intermediate in the production of Diltiazem metabolites.
Synonyms	(2S,3S)-5-(2-(((1-chloroethoxy)carbonyl)(methyl-d3)amino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate; (2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl-d3-carbamic Acid 1-Chloroethyl Ester
IUPAC Name	[(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Canonical SMILES	CC(OC(=O)N(C)CCN1C2=CC=CC=C2SC(C(C1=O)OC(=O)C)C3=CC=C(C=C3)OC)Cl
InChI	InChI=1S/C24H27ClN2O6S/c1-15(25)32-24(30)26(3)13-14-27-19-7-5-6-8-20(19)34-22(21(23(27)29)33-16(2)28)17-9-11-18(31-4)12-10-17/h5-12,15,21-22H,13-14H2,1-4H3/t15?,21-,22+/m1/s1/i3D3
InChI Key	OBZVVBABXUKRRL-YVJHTGRKSA-N
Solubility	Soluble in Chloroform, Dichloromethane, Ethyl Acetate
Appearance	White Solid
Storage	Store at 2-8°C