Home > Compound List > Compound details
1142192-03-7 molecular structure
click picture or here to close

methyl 6-bromo-2-chloropyridine-3-carboxylate

ChemBase ID: 32984
Molecular Formular: C7H5BrClNO2
Molecular Mass: 250.4771
Monoisotopic Mass: 248.91921809
SMILES and InChIs

SMILES:
c1c(nc(c(c1)C(=O)OC)Cl)Br
Canonical SMILES:
COC(=O)c1ccc(nc1Cl)Br
InChI:
InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3
InChIKey:
RSFOIRKITQYSLT-UHFFFAOYSA-N

Cite this record

CBID:32984 http://www.chembase.cn/molecule-32984.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-bromo-2-chloropyridine-3-carboxylate
IUPAC Traditional name
methyl 6-bromo-2-chloropyridine-3-carboxylate
Synonyms
Methyl 6-bromo-2-chloronicotinate
Methyl 6-bromo-2-chloronicotinate
CAS Number
1142192-03-7
MDL Number
MFCD11857730
PubChem SID
160996291
PubChem CID
46736854

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5575469  LogD (pH = 7.4) 2.5575469 
Log P 2.5575469  Molar Refractivity 50.2575 cm3
Polarizability 18.949568 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5BrClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000594 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

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