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800401-67-6 molecular structure
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ethyl 5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

ChemBase ID: 52839
Molecular Formular: C10H9ClN2O2
Molecular Mass: 224.64366
Monoisotopic Mass: 224.03525522
SMILES and InChIs

SMILES:
c1c(ncc2c1cc([nH]2)C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)cnc(c2)Cl
InChI:
InChI=1S/C10H9ClN2O2/c1-2-15-10(14)7-3-6-4-9(11)12-5-8(6)13-7/h3-5,13H,2H2,1H3
InChIKey:
ZQKMNQPQMGJIHD-UHFFFAOYSA-N

Cite this record

CBID:52839 http://www.chembase.cn/molecule-52839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
IUPAC Traditional name
ethyl 5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
Synonyms
Ethyl 5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CAS Number
800401-67-6
MDL Number
MFCD09878687
PubChem SID
162057602
PubChem CID
44630703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44630703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.439759  H Acceptors
H Donor LogD (pH = 5.5) 1.9587901 
LogD (pH = 7.4) 1.9553834  Log P 1.9588432 
Molar Refractivity 57.5051 cm3 Polarizability 22.846518 Å3
Polar Surface Area 54.98 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
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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