Home > Compound List > Compound details
1021339-16-1 molecular structure
click picture or here to close

5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

ChemBase ID: 29730
Molecular Formular: C8H4ClN3
Molecular Mass: 177.59046
Monoisotopic Mass: 177.00937482
SMILES and InChIs

SMILES:
c1(cnc2c(c1C#N)cc[nH]2)Cl
Canonical SMILES:
N#Cc1c(Cl)cnc2c1cc[nH]2
InChI:
InChI=1S/C8H4ClN3/c9-7-4-12-8-5(1-2-11-8)6(7)3-10/h1-2,4H,(H,11,12)
InChIKey:
QZZVPRNKVJBGKM-UHFFFAOYSA-N

Cite this record

CBID:29730 http://www.chembase.cn/molecule-29730.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
IUPAC Traditional name
5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Synonyms
5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CAS Number
1021339-16-1
MDL Number
MFCD09965883
PubChem SID
160993037
PubChem CID
26076411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26076411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.1842985  H Acceptors
H Donor LogD (pH = 5.5) 1.6819383 
LogD (pH = 7.4) 1.6819383  Log P 1.6819383 
Molar Refractivity 45.4666 cm3 Polarizability 17.710667 Å3
Polar Surface Area 52.47 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
Empirical Formula (Hill Notation)
C8H4ClN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000980 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