Benfotiamine

CAS Registry Number®

22457-89-2

CAS Name

Benfotiamine

Molecular Formula

C19H23N4O6PS

Molecular Mass

466.45

Cite this Page

Benfotiamine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=22457-89-2 (retrieved 2024-11-22) (CAS RN: 22457-89-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    165 °C (decomp)

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

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

InChIKey=BTNNPSLJPBRMLZ-UHFFFAOYSA-N

SMILES

C(N(C(=C(SC(=O)C1=CC=CC=C1)CCOP(=O)(O)O)C)C=O)C=2C(N)=NC(C)=NC2

Canonical SMILES

O=CN(C(=C(SC(=O)C=1C=CC=CC1)CCOP(=O)(O)O)C)CC2=CN=C(N=C2N)C

Other Names for this Substance

  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester
  • 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)
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester
  • Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-, S-benzoate O-(dihydrogen phosphate)
  • N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate

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Deleted or Replaced CAS Registry Numbers

137-74-6

CAS INSIGHTSTM
Targeted protein degrader structure, illustration