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534-64-5 molecular structure
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1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide

ChemBase ID: 130657
Molecular Formular: C14H20Br2N4O
Molecular Mass: 420.1428
Monoisotopic Mass: 418.00038528
SMILES and InChIs

SMILES:
Cc1c(ccc[n+]1Cc1cnc(nc1N)C)CCO.Br.[Br-]
Canonical SMILES:
OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C.Br.[Br-]
InChI:
InChI=1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1
InChIKey:
DMVBWVASDWGFNH-UHFFFAOYSA-M

Cite this record

CBID:130657 http://www.chembase.cn/molecule-130657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide
IUPAC Traditional name
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridin-1-ium bromide hydrobromide
Synonyms
Pyrithiamine hydrobromide
1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium Bromide Hydrobromide
Neopyrithiamine
Pyrithiamin
Pyrithiamin Hydrobromide
Pyrithiamine Bromide Hydrobromide
Pyrithiamine Hydrobromide
Pyrithiamine
1-([4-氨基-2-甲基]-5-嘧啶基甲基)-2-甲基-3-(β-羟乙基)溴化吡啶鎓
新吡啶硫胺
吡啶硫胺 氢溴酸盐
CAS Number
534-64-5
EC Number
208-604-8
MDL Number
MFCD00058193
PubChem SID
24898088
162224935
PubChem CID
10802

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.715633  H Acceptors
H Donor LogD (pH = 5.5) -4.182094 
LogD (pH = 7.4) -3.8700838  Log P -3.8641462 
Molar Refractivity 77.3836 cm3 Polarizability 28.125206 Å3
Polar Surface Area 75.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
off-white to yellow crystalline expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P0256 external link
包装
1, 5 mg in glass bottle
10 mg in poly bottle
Toronto Research Chemicals - P997415 external link
Thiamine (T344185) antagonist. Thiamine (T344185) analog.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Patrini, C., et al.: Brain Res., 628, 179 (1972)
  • • Nauti, A., et al.: Metab. Brain Dis., 12, 145 (1972)
  • • Cooper, J., et al.: J. Neurochem., 19, 1809 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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