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MFCD00172960 molecular structure
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1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

ChemBase ID: 40768
Molecular Formular: C12H8ClN3O2
Molecular Mass: 261.66382
Monoisotopic Mass: 261.03050419
SMILES and InChIs

SMILES:
[nH]1c(=O)n(cc(c1=O)C#N)Cc1ccc(Cl)cc1
Canonical SMILES:
N#Cc1cn(Cc2ccc(cc2)Cl)c(=O)[nH]c1=O
InChI:
InChI=1S/C12H8ClN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
InChIKey:
SFHZNPBFICHLCL-UHFFFAOYSA-N

Cite this record

CBID:40768 http://www.chembase.cn/molecule-40768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
IUPAC Traditional name
1-[(4-chlorophenyl)methyl]-2,4-dioxo-3H-pyrimidine-5-carbonitrile
Synonyms
1-(4-Chlorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
MDL Number
MFCD00172960
PubChem SID
162045531
PubChem CID
2763639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.250355  H Acceptors
H Donor LogD (pH = 5.5) -0.41350645 
LogD (pH = 7.4) -0.43391633  Log P 1.5087615 
Molar Refractivity 65.337 cm3 Polarizability 24.613064 Å3
Polar Surface Area 73.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212 °C expand Show data source
210-212°C expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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