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1111638-02-8 molecular structure
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5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 54488
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
c1(cnc2c(c1)cc([nH]2)C)Br
Canonical SMILES:
Brc1cnc2c(c1)cc([nH]2)C
InChI:
InChI=1S/C8H7BrN2/c1-5-2-6-3-7(9)4-10-8(6)11-5/h2-4H,1H3,(H,10,11)
InChIKey:
IWLFWGLFINYFHA-UHFFFAOYSA-N

Cite this record

CBID:54488 http://www.chembase.cn/molecule-54488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
Synonyms
5-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
5-Bromo-2-methyl-7-azaindole
5-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
CAS Number
1111638-02-8
MDL Number
MFCD15529124
PubChem SID
162059251
PubChem CID
45489691

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.629686  H Acceptors
H Donor LogD (pH = 5.5) 2.189543 
LogD (pH = 7.4) 2.1901042  Log P 2.1901114 
Molar Refractivity 47.7127 cm3 Polarizability 18.497635 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C8H7BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001092 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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