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15837-41-9 molecular structure
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5-hydroxy-3,4-dihydropyrimidin-4-one

ChemBase ID: 289538
Molecular Formular: C4H4N2O2
Molecular Mass: 112.08676
Monoisotopic Mass: 112.02727738
SMILES and InChIs

SMILES:
O=c1[nH]cncc1O
Canonical SMILES:
Oc1cnc[nH]c1=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:289538 http://www.chembase.cn/molecule-289538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
5-hydroxy-3H-pyrimidin-4-one
Synonyms
5-Hydroxypyrimidin-4(3H)-one
CAS Number
15837-41-9
MDL Number
MFCD11656602
PubChem SID
180675069
PubChem CID
417875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD223456 Please log in.
Data Source Data ID
PubChem 417875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.55797  H Acceptors
H Donor LogD (pH = 5.5) -0.8083915 
LogD (pH = 7.4) -1.0336999  Log P -0.80460703 
Molar Refractivity 26.8266 cm3 Polarizability 9.792486 Å3
Polar Surface Area 61.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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