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Substance Name: Theophylline, 7-(3-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)propyl)-
RN: 62401-81-4
InChIKey: ZEMKRIDQIPFARX-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H23-N5-O4

Molecular Weight

  • 373.4107
 
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Names and Synonyms

Synonyms

  • 5-26-14-00025 (Beilstein Handbook Reference)
  • 7-(3-((2-Hydroxy-2-(p-hydroxyphenyl)ethyl)amino)propyl)theophylline
  • BRN 1182606
  • D 1964

Systematic Name

  • Theophylline, 7-(3-((2-hydroxy-2-(p-hydroxyphenyl)ethyl)amino)propyl)-

Registry Numbers

CAS Registry Number

  • 62401-81-4

System Generated Number

  • 0062401814

Structure Descriptors

InChI

1S/C18H23N5O4/c1-21-16-15(17(26)22(2)18(21)27)23(11-20-16)9-3-8-19-10-14(25)12-4-6-13(24)7-5-12/h4-7,11,14,19,24-25H,3,8-10H2,1-2H3

InChIKey

ZEMKRIDQIPFARX-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNCC(c3ccc(cc3)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 245mg/kg (245mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 14, 1977.