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42839-04-3 molecular structure
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pyrimidine-4-carbonitrile

ChemBase ID: 67192
Molecular Formular: C5H3N3
Molecular Mass: 105.09742
Monoisotopic Mass: 105.03269711
SMILES and InChIs

SMILES:
c1nc(ccn1)C#N
Canonical SMILES:
N#Cc1ccncn1
InChI:
InChI=1S/C5H3N3/c6-3-5-1-2-7-4-8-5/h1-2,4H
InChIKey:
ZIEWSZYVEDTXGH-UHFFFAOYSA-N

Cite this record

CBID:67192 http://www.chembase.cn/molecule-67192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-4-carbonitrile
IUPAC Traditional name
4-pyrimidinecarbonitrile
Synonyms
4-Cyanopyrimidine
4-PYRIMIDINECARBONITRILE
CAS Number
42839-04-3
MDL Number
MFCD07787613
PubChem SID
162032928
PubChem CID
10313094

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.29168198  LogD (pH = 7.4) 0.29168198 
Log P 0.29168198  Molar Refractivity 28.0719 cm3
Polarizability 10.387936 Å3 Polar Surface Area 49.57 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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