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1014613-64-9 molecular structure
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4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 69042
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
c12c(c(ccn1)Br)cc([nH]2)C
Canonical SMILES:
Cc1cc2c([nH]1)nccc2Br
InChI:
InChI=1S/C8H7BrN2/c1-5-4-6-7(9)2-3-10-8(6)11-5/h2-4H,1H3,(H,10,11)
InChIKey:
UYYAREKUCOWVMO-UHFFFAOYSA-N

Cite this record

CBID:69042 http://www.chembase.cn/molecule-69042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
Synonyms
4-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
CAS Number
1014613-64-9
MDL Number
MFCD15529172
PubChem SID
162034771
PubChem CID
52987786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52987786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.10033  H Acceptors
H Donor LogD (pH = 5.5) 2.1881278 
LogD (pH = 7.4) 2.1900864  Log P 2.1901114 
Molar Refractivity 47.7127 cm3 Polarizability 18.497683 Å3
Polar Surface Area 28.68 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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