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Substance Name: Benzaldehyde, 3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, (E)-2- butenedioate (2:1) (salt)
RN: 56138-52-4
InChIKey: XMGPACQOOGHCTB-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H21-N-O3.1/2C4-H4-O4

Molecular Weight

  • 618.7194
 
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Names and Synonyms

Synonym

  • 3-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)benzaldehyde fumarate (2:1) (salt)

Systematic Name

  • Benzaldehyde, 3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, (E)-2- butenedioate (2:1) (salt)

Registry Numbers

CAS Registry Number

  • 56138-52-4

System Generated Number

  • 0056138524

Molecular Formulas

Molecular Formula

  • C14-H21-N-O3.1/2C4-H4-O4

Molecular Formula Fragments

  • C14-H21-N-O3
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C14H21NO3.C4H4O4/c2*1-14(2,3)15-8-12(17)10-18-13-6-4-5-11(7-13)9-16;5-3(6)1-2-4(7)8/h2*4-7,9,12,15,17H,8,10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

XMGPACQOOGHCTB-WXXKFALUSA-N

Smiles

CC(C)(C)NCC(COc1cccc(c1)C=O)O.CC(C)(C)NCC(COc1cccc(c1)C=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   Indian Journal of Chemistry. Vol. 12, Pg. 1021, 1974.