Home > Compound List > Compound details
439106-90-8 molecular structure
click picture or here to close

2-(1H-pyrazol-4-yl)quinoxaline

ChemBase ID: 15535
Molecular Formular: C11H8N4
Molecular Mass: 196.20802
Monoisotopic Mass: 196.07489628
SMILES and InChIs

SMILES:
n1c(cnc2ccccc12)c1cn[nH]c1
Canonical SMILES:
n1[nH]cc(c1)c1cnc2c(n1)cccc2
InChI:
InChI=1S/C11H8N4/c1-2-4-10-9(3-1)12-7-11(15-10)8-5-13-14-6-8/h1-7H,(H,13,14)
InChIKey:
UNVWTRJAQMGBKQ-UHFFFAOYSA-N

Cite this record

CBID:15535 http://www.chembase.cn/molecule-15535.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-pyrazol-4-yl)quinoxaline
IUPAC Traditional name
2-(1H-pyrazol-4-yl)quinoxaline
Synonyms
2-(1H-Pyrazol-4-yl)quinoxaline
CAS Number
439106-90-8
MDL Number
MFCD02579323
PubChem SID
160978842
PubChem CID
4620688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4620688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.233422  H Acceptors
H Donor LogD (pH = 5.5) 1.6362679 
LogD (pH = 7.4) 1.6363366  Log P 1.636338 
Molar Refractivity 55.902 cm3 Polarizability 23.906042 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204-207°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle