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918515-16-9 molecular structure
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4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

ChemBase ID: 288062
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
O=Cc1c[nH]c2nccc(Cl)c12
Canonical SMILES:
O=Cc1c[nH]c2c1c(Cl)ccn2
InChI:
InChI=1S/C8H5ClN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
InChIKey:
DYWWVLQMUUZZRJ-UHFFFAOYSA-N

Cite this record

CBID:288062 http://www.chembase.cn/molecule-288062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
IUPAC Traditional name
4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Synonyms
4-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CAS Number
918515-16-9
PubChem SID
180673593
PubChem CID
24729567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD165435 Please log in.
Data Source Data ID
PubChem 24729567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.845201  H Acceptors
H Donor LogD (pH = 5.5) 1.5378727 
LogD (pH = 7.4) 1.5383234  Log P 1.5383445 
Molar Refractivity 46.329 cm3 Polarizability 17.775976 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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