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Substance Name: 2H-1,5-Benzoxazocin-3-ol, 3,4-dihydro-6-(p-nitrostyryl)-, hemihydrate
RN: 67031-47-4
InChIKey: QDKMPVDCLGAMDG-ZQMQWNBTSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H16-N2-O4.1/2H2-O

Molecular Weight

  • 666.684
 
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Names and Synonyms

Synonyms

  • 2H-1,5-Benzoxazocine, 3,4-dihydro-3-hydroxy-6-(p-nitrostyryl)-, hemihydrate
  • 3,4-Dihydro-3-hydroxy-6-(p-nitrostyryl)-1,5-benzoxazocine hemihydrate

Systematic Name

  • 2H-1,5-Benzoxazocin-3-ol, 3,4-dihydro-6-(p-nitrostyryl)-, hemihydrate

Registry Numbers

CAS Registry Number

  • 67031-47-4

System Generated Number

  • 0067031474

Molecular Formulas

Molecular Formula

  • C18-H16-N2-O4.1/2H2-O

Molecular Formula Fragments

  • C18-H16-N2-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C18H16N2O4.H2O/c2*21-15-11-19-17(16-3-1-2-4-18(16)24-12-15)10-7-13-5-8-14(9-6-13)20(22)23;/h2*1-10,15,21H,11-12H2;1H2/b2*10-7+,19-17-;

InChIKey

QDKMPVDCLGAMDG-ZQMQWNBTSA-N

Smiles

c12C(\C=C\c3ccc([N+](=O)[O-])cc3)=NC[C@@H](O)COc1cccc2.c12C(\C=C\c3ccc([N+](=O)[O-])cc3)=NC[C@@H](O)COc1cccc2.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 150mg/kg (150mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 403, 1970.