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1015610-39-5 molecular structure
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5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

ChemBase ID: 23872
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
c1(cnc2c(c1C=O)cc[nH]2)Cl
Canonical SMILES:
O=Cc1c(Cl)cnc2c1cc[nH]2
InChI:
InChI=1S/C8H5ClN2O/c9-7-3-11-8-5(1-2-10-8)6(7)4-12/h1-4H,(H,10,11)
InChIKey:
PHZFFVFGFZWMFD-UHFFFAOYSA-N

Cite this record

CBID:23872 http://www.chembase.cn/molecule-23872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
IUPAC Traditional name
5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
Synonyms
5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
CAS Number
1015610-39-5
MDL Number
MFCD09965890
PubChem SID
160987179
PubChem CID
24229280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.550974  H Acceptors
H Donor LogD (pH = 5.5) 1.5383377 
LogD (pH = 7.4) 1.5383444  Log P 1.5383445 
Molar Refractivity 46.329 cm3 Polarizability 17.78016 Å3
Polar Surface Area 45.75 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)
C8H5ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000987 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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