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Substance Name: 1-Benzoxepin-5-ol, 2,3,4,5-tetrahydro-8-chloro-5-(3-(dimethylamino)propyl)-4-phenyl-, (Z)-2-butenedioate (1:1) (salt)
RN: 40400-36-0
InChIKey: JNGGGMNWFJFRQI-BTJKTKAUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H26-Cl-N-O2.C4-H4-O4

Molecular Weight

  • 475.966
 
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Names and Synonyms

Synonym

  • 4-Phenyl-5-(3-dimethylaminopropyl)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol maleate

Systematic Name

  • 1-Benzoxepin-5-ol, 2,3,4,5-tetrahydro-8-chloro-5-(3-(dimethylamino)propyl)-4-phenyl-, (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 40400-36-0

System Generated Number

  • 0040400360

Molecular Formulas

Molecular Formula

  • C21-H26-Cl-N-O2.C4-H4-O4

Molecular Formula Fragments

  • C21-H26-Cl-N-O2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C21H26ClNO2.C4H4O4/c1-23(2)13-6-12-21(24)18(16-7-4-3-5-8-16)11-14-25-20-15-17(22)9-10-19(20)21;5-3(6)1-2-4(7)8/h3-5,7-10,15,18,24H,6,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey

JNGGGMNWFJFRQI-BTJKTKAUSA-N

Smiles

c12[C@@]([C@@H](c3ccccc3)CCOc1cc(Cl)cc2)(CCC[NH+](C)C)O.C(=C/C(=O)[O-])\C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 35mg/kg (35mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 37, Pg. 2081, 1972.