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Substance Name: 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-5-(2-(dimethylamino)ethyl)-3-hydroxy-2-(p-methoxyphenyl)-, acetate (ester), monohydrochloride
RN: 31953-18-1
InChIKey: HDRXZJPWHTXQRI-JUDYQFGCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formulas

  • C20-H26-N2-O4-S.Cl-H
  • C22-H26-N2-O4-S.Cl-H

Molecular Weight

  • 450.984
 
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Names and Synonyms

Synonym

  • EINECS 250-872-3

Systematic Names

  • 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-5-(2-(dimethylamino)ethyl)-3-hydroxy-2-(p-methoxyphenyl)-, acetate (ester), monohydrochloride
  • cis-3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride

Registry Numbers

CAS Registry Number

  • 31953-18-1

System Generated Number

  • 0031953181

Molecular Formulas

Molecular Formulas

  • C20-H26-N2-O4-S.Cl-H
  • C22-H26-N2-O4-S.Cl-H

Molecular Formula Fragments

  • C20-H26-N2-O4-S
  • C22-H26-N2-O4-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m0./s1

InChIKey

HDRXZJPWHTXQRI-JUDYQFGCSA-N

Smiles

S1[C@@H]([C@@H](C(N(c2c1cccc2)CCN(C)C)=O)OC(=O)C)c1ccc(cc1)OC.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 64mg/kg (64mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 21, Pg. 92, 1973.