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800401-54-1 molecular structure
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6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

ChemBase ID: 58891
Molecular Formular: C8H5ClN2O2
Molecular Mass: 196.5905
Monoisotopic Mass: 196.00395509
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)cnc(c2)Cl)C(=O)O
Canonical SMILES:
Clc1ncc2c(c1)[nH]c(c2)C(=O)O
InChI:
InChI=1S/C8H5ClN2O2/c9-7-2-5-4(3-10-7)1-6(11-5)8(12)13/h1-3,11H,(H,12,13)
InChIKey:
IZFVERBPAPUYEK-UHFFFAOYSA-N

Cite this record

CBID:58891 http://www.chembase.cn/molecule-58891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
IUPAC Traditional name
6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
Synonyms
6-Chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CAS Number
800401-54-1
MDL Number
MFCD09878691
PubChem SID
162063654
PubChem CID
37818974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37818974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.940771 Å3 Polar Surface Area 65.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.1665819  H Acceptors
H Donor LogD (pH = 5.5) -0.6184301 
LogD (pH = 7.4) -2.0711813  Log P 0.37898904 
Molar Refractivity 47.9874 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
350°C+ expand Show data source
350+ °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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