Home > Compound List > Compound details
15837-41-9 molecular structure
click picture or here to close

5-hydroxy-1,4-dihydropyrimidin-4-one

ChemBase ID: 70873
Molecular Formular: C4H4N2O2
Molecular Mass: 112.08676
Monoisotopic Mass: 112.02727738
SMILES and InChIs

SMILES:
c1nc(=O)c(c[nH]1)O
Canonical SMILES:
Oc1c[nH]cnc1=O
InChI:
InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)
InChIKey:
URCOLWAKIPNTEM-UHFFFAOYSA-N

Cite this record

CBID:70873 http://www.chembase.cn/molecule-70873.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-1,4-dihydropyrimidin-4-one
IUPAC Traditional name
5-hydroxy-1H-pyrimidin-4-one
Synonyms
5-Hydroxy-4(1H)-pyrimidinone
5-Hydroxypyrimidin-4(1H)-one
CAS Number
15837-41-9
MDL Number
MFCD11656602
PubChem SID
162036581
PubChem CID
417875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 417875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.561921  H Acceptors
H Donor LogD (pH = 5.5) -1.1456457 
LogD (pH = 7.4) -1.1484077  Log P -1.1456103 
Molar Refractivity 26.6266 cm3 Polarizability 9.792486 Å3
Polar Surface Area 61.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle