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1174007-40-9 molecular structure
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3-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 288863
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
BrCc1c[nH]c2c1cccn2
Canonical SMILES:
BrCc1c[nH]c2c1cccn2
InChI:
InChI=1S/C8H7BrN2/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,4H2,(H,10,11)
InChIKey:
LJSVMQHYWFENCK-UHFFFAOYSA-N

Cite this record

CBID:288863 http://www.chembase.cn/molecule-288863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
3-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine
Synonyms
3-(Bromomethyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1174007-40-9
PubChem SID
180674394
PubChem CID
46739916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD212970 Please log in.
Data Source Data ID
PubChem 46739916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.227017  H Acceptors
H Donor LogD (pH = 5.5) 1.9743966 
LogD (pH = 7.4) 1.9942743  Log P 1.9945347 
Molar Refractivity 47.7906 cm3 Polarizability 18.47251 Å3
Polar Surface Area 28.68 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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