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1000340-35-1 molecular structure
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4-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

ChemBase ID: 63619
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
c1c(Br)c2c([nH]cc2C=O)nc1
Canonical SMILES:
O=Cc1c[nH]c2c1c(Br)ccn2
InChI:
InChI=1S/C8H5BrN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
InChIKey:
GVJOYNDJFISGTG-UHFFFAOYSA-N

Cite this record

CBID:63619 http://www.chembase.cn/molecule-63619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
IUPAC Traditional name
4-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Synonyms
4-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CAS Number
1000340-35-1
MDL Number
MFCD09880126
PubChem SID
162029358
PubChem CID
24729564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24729564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.076638  H Acceptors
H Donor LogD (pH = 5.5) 1.7026454 
LogD (pH = 7.4) 1.7030385  Log P 1.7030524 
Molar Refractivity 49.147 cm3 Polarizability 18.720524 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
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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