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65364-63-8 molecular structure
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ethyl 2-cyano-2-(pyrimidin-2-yl)acetate

ChemBase ID: 286761
Molecular Formular: C9H9N3O2
Molecular Mass: 191.18666
Monoisotopic Mass: 191.06947654
SMILES and InChIs

SMILES:
O=C(OCC)C(C#N)c1ncccn1
Canonical SMILES:
CCOC(=O)C(c1ncccn1)C#N
InChI:
InChI=1S/C9H9N3O2/c1-2-14-9(13)7(6-10)8-11-4-3-5-12-8/h3-5,7H,2H2,1H3
InChIKey:
CGJJSVUMDOTFHU-UHFFFAOYSA-N

Cite this record

CBID:286761 http://www.chembase.cn/molecule-286761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyano-2-(pyrimidin-2-yl)acetate
IUPAC Traditional name
ethyl 2-cyano-2-(pyrimidin-2-yl)acetate
Synonyms
Ethyl 2-cyano-2-(pyrimidin-2-yl)acetate
CAS Number
65364-63-8
PubChem SID
180672292
PubChem CID
14169570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14169570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.704798  H Acceptors
H Donor LogD (pH = 5.5) 0.527248 
LogD (pH = 7.4) 0.5272503  Log P 0.5272503 
Molar Refractivity 48.4795 cm3 Polarizability 18.413198 Å3
Polar Surface Area 75.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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