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153286-94-3 molecular structure
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5-ethynylpyrimidine

ChemBase ID: 68298
Molecular Formular: C6H4N2
Molecular Mass: 104.10936
Monoisotopic Mass: 104.03744814
SMILES and InChIs

SMILES:
c1ncc(cn1)C#C
Canonical SMILES:
C#Cc1cncnc1
InChI:
InChI=1S/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H
InChIKey:
GFVQKBROKWSUNG-UHFFFAOYSA-N

Cite this record

CBID:68298 http://www.chembase.cn/molecule-68298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethynylpyrimidine
IUPAC Traditional name
5-ethynylpyrimidine
Synonyms
5-Ethynylpyrimidine
CAS Number
153286-94-3
MDL Number
MFCD01936255
PubChem SID
162034030
PubChem CID
1475194

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20056407  LogD (pH = 7.4) 0.20057066 
Log P 0.20057075  Molar Refractivity 27.8946 cm3
Polarizability 11.114423 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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