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871583-20-9 molecular structure
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methyl 4,6-dichloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

ChemBase ID: 64447
Molecular Formular: C9H6Cl2N2O2
Molecular Mass: 245.06214
Monoisotopic Mass: 243.9806328
SMILES and InChIs

SMILES:
c12c([nH]c(c1)C(=O)OC)cc(nc2Cl)Cl
Canonical SMILES:
COC(=O)c1cc2c([nH]1)cc(nc2Cl)Cl
InChI:
InChI=1S/C9H6Cl2N2O2/c1-15-9(14)6-2-4-5(12-6)3-7(10)13-8(4)11/h2-3,12H,1H3
InChIKey:
UTSLJBDIAXLXSH-UHFFFAOYSA-N

Cite this record

CBID:64447 http://www.chembase.cn/molecule-64447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,6-dichloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
IUPAC Traditional name
methyl 4,6-dichloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
Synonyms
4,6-Dichloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid methyl ester
CAS Number
871583-20-9
MDL Number
MFCD10699204
PubChem SID
162030186
PubChem CID
37818543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 37818543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.35631  H Acceptors
H Donor LogD (pH = 5.5) 2.4257255 
LogD (pH = 7.4) 2.3865511  Log P 2.4262571 
Molar Refractivity 58.6226 cm3 Polarizability 23.012169 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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