Benfotiamine | CAS No. 22457-89-2

Benfotiamine

Basic Information

CAS Number

22457-89-2

Molecular Formula

C19H23N4O6PS

Molecular Weight

466.46 g/mol

AD

Basic Physical Properties

Melting Point

178-182°C

Boiling Point

745.1 °C at 760 mmHg

Density

1.444

Flash Point

404.4 °C

Refractive Index

1.645

Vapor Pressure

0.0±2.6 mmHg at 25°C

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C

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

BTNNPSLJPBRMLZ-UHFFFAOYSA-N

LogP

2.63012

Topological Polar Surface Area

155.94 Ų

Hydrogen Bond Donor/Acceptor

4 / 10

Complexity

697

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • HMS500J09
  • BCP13283
  • CAS-22457-89-2
  • Pharmakon1600-01503105
  • s4798
  • NSC758241
  • NCGC00095259-02
  • SCHEMBL188071
  • benfotiamine
  • AB00052426_03
  • SPECTRUM1503105
  • 22457-89-2
  • HY-17374
  • Spectrum5_001042
  • SBI-0051900.P002
  • IDI1_000187
  • SCHEMBL23510243
  • CHEMBL1491875
  • A816214
  • {[(3E)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(E)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid
  • S-Benzoylthiamine O-monophosphate
  • CS-1054
  • NCGC00016764-02
  • NCGC00095259-01
  • (E)-S-2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl benzothioate
  • NCGC00016764-01
  • AKOS016339593
  • Q-200680
  • S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioate
  • S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl)benzothioa
  • HMS1923I13

MDL Number

MFCD00057343

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