Thiamine phosphate ester dihydrogen phosphate salt

Base Information

• Chemical Name: Thiamine phosphate ester dihydrogen phosphate salt
• CAS No.: 635-97-2
• Molecular Formula: C12H20N4O8P2S
• Molecular Weight: 478.782662
• European Community (EC) Number: 211-246-5
• UNII: JS7TVM93UY
• DSSTox Substance ID: DTXSID20212906
• Wikidata: Q27281671
• Mol file: 635-97-2.mol

Synonyms:635-97-2;JS7TVM93UY;Thiamine phosphate ester dihydrogen phosphate salt;Thiamine phosphoric acid ester phosphate;EINECS 211-246-5;UNII-JS7TVM93UY;Thiamine phosphate (1:1) (salt), dihydrogen phosphate (ester);UMBEON;DTXSID20212906;MONOPHOSPHOTHIAMINE PHOSPHATE;THIAMINE PHOSPHORIC ACID ESTER PHOSPHATE SALT;Q27281671;THIAMINE PHOSPHORIC ACID ESTER PHOSPHATE [WHO-DD];THIAMINE, HYDROXIDE, DIHYDROGEN PHOSPHATE (ESTER), INNER SALT, PHOSPHATE (1:1);3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium dihydrogen phosphate

Chemical Property of Thiamine phosphate ester dihydrogen phosphate salt

Chemical Property:

• PSA: 251.62000
• LogP: 0.16440
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 442.04770878
• Heavy Atom Count: 27
• Complexity: 462

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.OP(=O)(O)[O-]