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68087-13-8 molecular structure
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6-(methoxymethyl)-2-(methylsulfanyl)pyrimidin-4-ol

ChemBase ID: 34160
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
n1c(nc(cc1O)COC)SC
Canonical SMILES:
COCc1cc(O)nc(n1)SC
InChI:
InChI=1S/C7H10N2O2S/c1-11-4-5-3-6(10)9-7(8-5)12-2/h3H,4H2,1-2H3,(H,8,9,10)
InChIKey:
OWIFCBBLFPQMSJ-UHFFFAOYSA-N

Cite this record

CBID:34160 http://www.chembase.cn/molecule-34160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(methoxymethyl)-2-(methylsulfanyl)pyrimidin-4-ol
IUPAC Traditional name
6-(methoxymethyl)-2-(methylsulfanyl)pyrimidin-4-ol
Synonyms
6-(Methoxymethyl)-2-(methylthio)pyrimidin-4-ol
4-Hydroxy-6-(methoxymethyl)-2-(methylthio)pyrimidine
4-hydroxy-6-methoxymethyl-2-(methylthio)pyrimidine
CAS Number
68087-13-8
MDL Number
MFCD00052618
PubChem SID
160997467
PubChem CID
2730176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2730176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.905415  H Acceptors
H Donor LogD (pH = 5.5) 1.6048753 
LogD (pH = 7.4) 1.604866  Log P 1.6048795 
Molar Refractivity 48.7665 cm3 Polarizability 18.472572 Å3
Polar Surface Area 55.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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