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7770-93-6 molecular structure
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3-[(4-aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride

ChemBase ID: 175720
Molecular Formular: C11H15ClN4OS
Molecular Mass: 286.781
Monoisotopic Mass: 286.0655098
SMILES and InChIs

SMILES:
c1nc(c(cn1)C[n+]1csc(c1C)CCO)N.[Cl-]
Canonical SMILES:
OCCc1sc[n+](c1C)Cc1cncnc1N.[Cl-]
InChI:
InChI=1S/C11H15N4OS.ClH/c1-8-10(2-3-16)17-7-15(8)5-9-4-13-6-14-11(9)12;/h4,6-7,16H,2-3,5H2,1H3,(H2,12,13,14);1H/q+1;/p-1
InChIKey:
YSZJAYGOPKFTGQ-UHFFFAOYSA-M

Cite this record

CBID:175720 http://www.chembase.cn/molecule-175720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
IUPAC Traditional name
3-[(4-aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
Synonyms
3-[(4-Amino-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium Chloride
2'-Demethylthiamine
2'-Nor Thiamine
CAS Number
7770-93-6
PubChem SID
164231630
PubChem CID
71751247

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N830500 external link Add to cart
PubChem 71751247 external link
Data Source Data ID Price
TRC
N830500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.504565  H Acceptors
H Donor LogD (pH = 5.5) -3.5572762 
LogD (pH = 7.4) -3.513526  Log P -3.5129366 
Molar Refractivity 68.7753 cm3 Polarizability 25.077023 Å3
Polar Surface Area 75.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N830500 external link
Thiamine (T344185) impurity.

REFERENCES

REFERENCES

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  • • Warnock, L., et al.: Anal. Biochem., 126, 394 (1982)
  • • Royer-Morrot, J., et al.: Eur. J. Clin. Pharmacol., 42, 219 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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