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1196146-91-4 molecular structure
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2-ethynyl-5-nitropyrimidine

ChemBase ID: 814024
Molecular Formular: C6H3N3O2
Molecular Mass: 149.10692
Monoisotopic Mass: 149.02252635
SMILES and InChIs

SMILES:
c1(cnc(nc1)C#C)[N+](=O)[O-]
Canonical SMILES:
C#Cc1ncc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C6H3N3O2/c1-2-6-7-3-5(4-8-6)9(10)11/h1,3-4H
InChIKey:
TUXIPDHSFRHIKY-UHFFFAOYSA-N

Cite this record

CBID:814024 http://www.chembase.cn/molecule-814024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-5-nitropyrimidine
IUPAC Traditional name
2-ethynyl-5-nitropyrimidine
Synonyms
2-ethynyl-5-nitropyrimidine
CAS Number
1196146-91-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36150 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36150 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8703065  LogD (pH = 7.4) 0.8703065 
Log P 0.8703065  Molar Refractivity 33.876 cm3
Polarizability 13.101342 Å3 Polar Surface Area 68.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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