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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 534-64-5
• EC Number: 208-604-8
• MDL Number: MFCD00058193
• PubChem SID: 162224935; 24898088
• PubChem CID: 10802

CALCULATED PROPERTIES

• Acid pKa: 15.715633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.182094
• LogD (pH = 7.4): -3.8700838
• Log P: -3.8641462
• Molar Refractivity: 77.3836 cm^3
• Polarizability: 28.125206 Å^3
• Polar Surface Area: 75.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to yellow crystalline

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%

DETAILS

Sigma Aldrich - P0256

包装
1, 5 mg in glass bottle
10 mg in poly bottle

Toronto Research Chemicals - P997415

Thiamine (T344185) antagonist. Thiamine (T344185) analog.

REFERENCES

• 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)