Home > Compound List > Compound details
134892-46-9 molecular structure
click picture or here to close

5-bromo-6-isothiocyanatoquinoxaline

ChemBase ID: 87182
Molecular Formular: C9H4BrN3S
Molecular Mass: 266.11716
Monoisotopic Mass: 264.93093014
SMILES and InChIs

SMILES:
n1ccnc2c(c(ccc12)N=C=S)Br
Canonical SMILES:
S=C=Nc1ccc2c(c1Br)nccn2
InChI:
InChI=1S/C9H4BrN3S/c10-8-6(13-5-14)1-2-7-9(8)12-4-3-11-7/h1-4H
InChIKey:
CRNMXQMOFAYYEX-UHFFFAOYSA-N

Cite this record

CBID:87182 http://www.chembase.cn/molecule-87182.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-isothiocyanatoquinoxaline
IUPAC Traditional name
5-bromo-6-isothiocyanatoquinoxaline
Synonyms
5-Bromo-6-isothiocyanatoquinoxaline
5-bromo-6-isothiocyanatoquinoxaline 98%
CAS Number
134892-46-9
MDL Number
MFCD00799026
PubChem SID
162074298
PubChem CID
4460274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4460274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0896502  LogD (pH = 7.4) 3.089656 
Log P 3.089656  Molar Refractivity 62.1361 cm3
Polarizability 24.466166 Å3 Polar Surface Area 38.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B684495 external link
An intermediate for the preparation of Brimonidine.

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