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871583-23-2 molecular structure
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methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 64448
Molecular Formular: C9H7ClN2O2
Molecular Mass: 210.61708
Monoisotopic Mass: 210.01960515
SMILES and InChIs

SMILES:
c12c([nH]c(c1)C(=O)OC)nccc2Cl
Canonical SMILES:
COC(=O)c1cc2c([nH]1)nccc2Cl
InChI:
InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-5-6(10)2-3-11-8(5)12-7/h2-4H,1H3,(H,11,12)
InChIKey:
JPDTUYYBALHQGC-UHFFFAOYSA-N

Cite this record

CBID:64448 http://www.chembase.cn/molecule-64448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
Methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Methyl 4-chloro-7-azaindole-2-carboxylate
CAS Number
871583-23-2
MDL Number
MFCD09839319
PubChem SID
162030187
PubChem CID
37818556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37818556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 20.329008 Å3 Polar Surface Area 54.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.717493  H Acceptors
H Donor LogD (pH = 5.5) 1.7473149 
LogD (pH = 7.4) 1.7474259  Log P 1.7493201 
Molar Refractivity 51.6478 cm3

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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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