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23956-12-9 molecular structure
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5-(2-hydroxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 37161
Molecular Formular: C6H8N2O3
Molecular Mass: 156.13932
Monoisotopic Mass: 156.05349213
SMILES and InChIs

SMILES:
[nH]1c(=O)c(c[nH]c1=O)CCO
Canonical SMILES:
OCCc1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C6H8N2O3/c9-2-1-4-3-7-6(11)8-5(4)10/h3,9H,1-2H2,(H2,7,8,10,11)
InChIKey:
WVOOACKBYPVACH-UHFFFAOYSA-N

Cite this record

CBID:37161 http://www.chembase.cn/molecule-37161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-hydroxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-(2-hydroxyethyl)-1,3-dihydropyrimidine-2,4-dione
Synonyms
5-(2-Hydroxyethyl)pyrimidine-2,4(1H,3H)-dione
CAS Number
23956-12-9
MDL Number
MFCD00627681
PubChem SID
161000468
PubChem CID
352846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
039955 external link Add to cart Please log in.
Data Source Data ID
PubChem 352846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.715829  H Acceptors
H Donor LogD (pH = 5.5) -1.4518766 
LogD (pH = 7.4) -1.4539202  Log P -1.4518504 
Molar Refractivity 36.8561 cm3 Polarizability 13.98831 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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