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36314-98-4 molecular structure
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2-aminopyrimidine-4-carbonitrile

ChemBase ID: 51137
Molecular Formular: C5H4N4
Molecular Mass: 120.11206
Monoisotopic Mass: 120.04359615
SMILES and InChIs

SMILES:
c1(nc(C#N)ccn1)N
Canonical SMILES:
N#Cc1ccnc(n1)N
InChI:
InChI=1S/C5H4N4/c6-3-4-1-2-8-5(7)9-4/h1-2H,(H2,7,8,9)
InChIKey:
KOTOJHBUFJPGEG-UHFFFAOYSA-N

Cite this record

CBID:51137 http://www.chembase.cn/molecule-51137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminopyrimidine-4-carbonitrile
IUPAC Traditional name
2-aminopyrimidine-4-carbonitrile
Synonyms
2-Amino-4-pyrimidinecarbonitrile
2-Amino-4-cyanopyrimidine
CAS Number
36314-98-4
MDL Number
MFCD09834971
PubChem SID
162055900
PubChem CID
16726444

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.068775  H Acceptors
H Donor LogD (pH = 5.5) 0.1415412 
LogD (pH = 7.4) 0.14154203  Log P 0.14154203 
Molar Refractivity 32.7183 cm3 Polarizability 11.547259 Å3
Polar Surface Area 75.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244 - 245 °C expand Show data source
244-245°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
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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