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51953-17-4 molecular structure
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4,5-dihydropyrimidin-4-one

ChemBase ID: 110325
Molecular Formular: C4H4N2O
Molecular Mass: 96.08736
Monoisotopic Mass: 96.03236276
SMILES and InChIs

SMILES:
O=C1CC=NC=N1
Canonical SMILES:
O=C1CC=NC=N1
InChI:
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h2-3H,1H2
InChIKey:
TZYQTWHRLVDYPL-UHFFFAOYSA-N

Cite this record

CBID:110325 http://www.chembase.cn/molecule-110325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dihydropyrimidin-4-one
IUPAC Traditional name
4(3H)-pyrimidone
Synonyms
4-HYDROXYPYRIMIDINE
CAS Number
51953-17-4
PubChem SID
162095448
PubChem CID
104028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05214555 external link Add to cart Please log in.
Data Source Data ID
PubChem 104028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.686093  H Acceptors
H Donor LogD (pH = 5.5) -1.1542176 
LogD (pH = 7.4) -1.1534119  Log P -1.1504536 
Molar Refractivity 23.9742 cm3 Polarizability 8.944758 Å3
Polar Surface Area 41.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214555 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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