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162104871 molecular structure
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5-chloro-6-hydroxy-4,5-dihydropyrimidin-4-one

ChemBase ID: 90717
Molecular Formular: C4H3ClN2O2
Molecular Mass: 146.53182
Monoisotopic Mass: 145.98830503
SMILES and InChIs

SMILES:
N1=C(C(C(=O)N=C1)Cl)O
Canonical SMILES:
ClC1C(=NC=NC1=O)O
InChI:
InChI=1S/C4H3ClN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
InChIKey:
WWXOASYAWAXCPN-UHFFFAOYSA-N

Cite this record

CBID:90717 http://www.chembase.cn/molecule-90717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-hydroxy-4,5-dihydropyrimidin-4-one
IUPAC Traditional name
5-chloro-6-hydroxy-5H-pyrimidin-4-one
Synonyms
5-Chloro-4,5-dihydro-6-hydroxy-4-oxopyrimidine
5-Chloro-4,5-dihydro-4-oxopyrimidin-6-ol
5-Chloro-6-hydroxypyrimidin-4(5H)-one
PubChem SID
162104871
PubChem CID
45080286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61289 external link Add to cart Please log in.
Data Source Data ID
PubChem 45080286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1912682  H Acceptors
H Donor LogD (pH = 5.5) -2.6380916 
LogD (pH = 7.4) -3.799794  Log P -0.35240388 
Molar Refractivity 29.5756 cm3 Polarizability 11.4344 Å3
Polar Surface Area 62.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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