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669707-13-5 molecular structure
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5,6-diethyl-3-(pyridin-2-yl)-1,2,4-triazine

ChemBase ID: 302703
Molecular Formular: C12H14N4
Molecular Mass: 214.26636
Monoisotopic Mass: 214.12184647
SMILES and InChIs

SMILES:
CCc1c(nnc(n1)c1ccccn1)CC
Canonical SMILES:
CCc1nc(nnc1CC)c1ccccn1
InChI:
InChI=1S/C12H14N4/c1-3-9-10(4-2)15-16-12(14-9)11-7-5-6-8-13-11/h5-8H,3-4H2,1-2H3
InChIKey:
CTHOVPODUCLZPG-UHFFFAOYSA-N

Cite this record

CBID:302703 http://www.chembase.cn/molecule-302703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diethyl-3-(pyridin-2-yl)-1,2,4-triazine
IUPAC Traditional name
5,6-diethyl-3-(pyridin-2-yl)-1,2,4-triazine
Synonyms
5,6-Diethyl-3-(2-pyridyl)-1,2,4-triazine
5,6-二乙基-3-(2-吡啶基)-1,2,4-三嗪
CAS Number
669707-13-5
MDL Number
MFCD09909575

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L20436 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1151562  LogD (pH = 7.4) 2.1151838 
Log P 2.1151843  Molar Refractivity 73.9046 cm3
Polarizability 24.262321 Å3 Polar Surface Area 51.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-72°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
tech. 90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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