Home > Compound List > Compound details
1241950-73-1 molecular structure
click picture or here to close

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

ChemBase ID: 54422
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
c1(cnc2c(c1)cc([nH]2)CC)C(=O)O
Canonical SMILES:
CCc1cc2c([nH]1)ncc(c2)C(=O)O
InChI:
InChI=1S/C10H10N2O2/c1-2-8-4-6-3-7(10(13)14)5-11-9(6)12-8/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKey:
YZHXLFCIHKFJDA-UHFFFAOYSA-N

Cite this record

CBID:54422 http://www.chembase.cn/molecule-54422.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
IUPAC Traditional name
2-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
Synonyms
2-Ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
2-Ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CAS Number
1241950-73-1
MDL Number
MFCD17171307
PubChem SID
162059185
PubChem CID
49761615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7711662  H Acceptors
H Donor LogD (pH = 5.5) -0.046706736 
LogD (pH = 7.4) -1.6186318  Log P 0.9590989 
Molar Refractivity 51.8701 cm3 Polarizability 19.912296 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
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C10H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001053 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