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Substance Name: Benfotiamine [INN:DCF:JAN]
RN: 22457-89-2
UNII: Y92OUS2H9B
InChIKey: BTNNPSLJPBRMLZ-UHFFFAOYSA-N

Classification Codes

  • Adjuvants, Immunologic
  • Chelating Agents
  • Drug / Therapeutic Agent
  • Immunologic Factors
  • Sequestering Agents

Molecular Formula

  • C19-H23-N4-O6-P-S

Molecular Weight

  • 466.4527
 
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Names and Synonyms

Name of Substance

  • Benfotiamine [INN:DCF:JAN]
  • Benphothiamine

Synonyms

  • 8088 C.B.
  • Benfotiamina
  • Benfotiamina [INN-Spanish]
  • Benfotiamine
  • Benfotiaminum
  • Benfotiaminum [INN-Latin]
  • Benzoylthiamine monophosphate
  • Benzoylthiamine O-monophosphate
  • Berdi
  • Betivina
  • Biotamin
  • BRN 0771326
  • BTMP
  • CB 8088
  • EINECS 245-013-4
  • Foti
  • N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate
  • Neurostop
  • Nitanevril
  • S-Benzoylthiamine monophosphate
  • S-Benzoylthiamine O-monophosphate
  • S-benzoylthiamine-O-monophosphate
  • Tabiomyl
  • Thiamine monophosphate benzoyl
  • UNII-Y92OUS2H9B
  • Vitanevril

Systematic Names

  • Benfotiamine
  • Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester)
  • N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate
  • S-Benzoylthiamine O-monophosphate

Registry Numbers

CAS Registry Number

  • 22457-89-2

FDA UNII

  • Y92OUS2H9B

Other Registry Number

  • 137-74-6

System Generated Number

  • 0022457892

Structure Descriptors

InChI

1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)

InChIKey

BTNNPSLJPBRMLZ-UHFFFAOYSA-N

Smiles

CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2200mg/kg (2200mg/kg)   "Modern Pharmaceuticals of Japan, III," Tokyo, Japan Pharmaceutical, Medical and Dental Suppl Exporters' Assoc., 1968Vol. -, Pg. 78, 1968.
mouse LD50 oral 15gm/kg (15000mg/kg)   Drugs in Japan Vol. 6, Pg. 781, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.100 (none)   EST
Atmospheric OH Rate Constant 1.19E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.