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532-43-4 molecular structure
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3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium; nitrooxidane

ChemBase ID: 102783
Molecular Formular: C12H17N5O4S
Molecular Mass: 327.35948
Monoisotopic Mass: 327.10012505
SMILES and InChIs

SMILES:
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)[O-].OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
InChI:
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
InChIKey:
UIERGBJEBXXIGO-UHFFFAOYSA-N

Cite this record

CBID:102783 http://www.chembase.cn/molecule-102783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium; nitrooxidane
IUPAC Traditional name
thiamine nitronate
Synonyms
Vitamin B1 mononitrate
THIAMINE MONONITRATE
ANEURINE MONONITRATE
CAS Number
532-43-4
EC Number
208-537-4
PubChem SID
162090298
PubChem CID
10762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.504604  H Acceptors
H Donor LogD (pH = 5.5) -3.4096768 
LogD (pH = 7.4) -3.1032324  Log P -3.0974126 
Molar Refractivity 73.3997 cm3 Polarizability 26.833982 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)
Melting Point
196-200 expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light, Avoid excess heat expand Show data source
RTECS
XI7400000 expand Show data source
MSDS Link
Download expand Show data source
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213987 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02103029 external link
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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