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40805-79-6 molecular structure
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pyrimidine-5-carbonitrile

ChemBase ID: 63210
Molecular Formular: C5H3N3
Molecular Mass: 105.09742
Monoisotopic Mass: 105.03269711
SMILES and InChIs

SMILES:
c1(cncnc1)C#N
Canonical SMILES:
N#Cc1cncnc1
InChI:
InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H
InChIKey:
XVIAPHVAGFEFFN-UHFFFAOYSA-N

Cite this record

CBID:63210 http://www.chembase.cn/molecule-63210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-5-carbonitrile
IUPAC Traditional name
5-pyrimidinecarbonitrile
Synonyms
5-Pyrimidinecarbonitrile
5-Cyanopyrimidine
Pyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile
5-Cyanopyrimidine
CAS Number
40805-79-6
MDL Number
MFCD00235052
PubChem SID
162028949
PubChem CID
10197646

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.094168365  LogD (pH = 7.4) -0.09416836 
Log P -0.09416836  Molar Refractivity 28.4439 cm3
Polarizability 10.384826 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Storage Condition
Refrigerator, under inert atmosphere expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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