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614-05-1 molecular structure
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3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride

ChemBase ID: 102166
Molecular Formular: C12H17Cl2N3O2S
Molecular Mass: 338.25328
Monoisotopic Mass: 337.04185316
SMILES and InChIs

SMILES:
Cl.[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(O)n1
Canonical SMILES:
OCCc1sc[n+](c1C)Cc1cnc(nc1O)C.Cl.[Cl-]
InChI:
InChI=1S/C12H15N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3;2*1H
InChIKey:
HGYQKVVWNZFPJS-UHFFFAOYSA-N

Cite this record

CBID:102166 http://www.chembase.cn/molecule-102166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride
IUPAC Traditional name
3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride
Synonyms
5-[2-Hydroxyethyl]-3-[4-hydroxy-2-methyl-5-pyrimidinylmethyl]-4-methylthiazolium chloride hydrochloride
OXYTHIAMINE HYDROCHLORIDE
CAS Number
614-05-1
PubChem SID
162089547
PubChem CID
101796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100426 external link Add to cart Please log in.
Data Source Data ID
PubChem 101796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.647969  H Acceptors
H Donor LogD (pH = 5.5) -2.5961552 
LogD (pH = 7.4) -2.5961552  Log P -2.5961502 
Molar Refractivity 70.6802 cm3 Polarizability 26.329336 Å3
Polar Surface Area 70.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
XJ7034100 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100426 external link
Hydrochloride
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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