Home > Compound List > Compound details
920966-03-6 molecular structure
click picture or here to close

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

ChemBase ID: 29737
Molecular Formular: C8H5ClN2O2
Molecular Mass: 196.5905
Monoisotopic Mass: 196.00395509
SMILES and InChIs

SMILES:
c1(cnc2c(c1Cl)cc[nH]2)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2c(c1Cl)cc[nH]2
InChI:
InChI=1S/C8H5ClN2O2/c9-6-4-1-2-10-7(4)11-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey:
SJZMFAGWKZNYPX-UHFFFAOYSA-N

Cite this record

CBID:29737 http://www.chembase.cn/molecule-29737.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
IUPAC Traditional name
4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
Synonyms
4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
5-Carboxy-4-chloro-1H-pyrrolo[2,3-b]pyridine
4-Chloro-7-azaindole-5-carboxylic acid 95%
CAS Number
920966-03-6
MDL Number
MFCD10574983
PubChem SID
160993044
PubChem CID
26076440

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7225552  H Acceptors
H Donor LogD (pH = 5.5) -0.31498483 
LogD (pH = 7.4) -1.8217432  Log P 1.483425 
Molar Refractivity 47.0012 cm3 Polarizability 18.275524 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Harmful/Keep Cold 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
Empirical Formula (Hill Notation)
C8H5ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001004 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