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67058-76-8 molecular structure
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3-bromo-1H-pyrrolo[2,3-c]pyridine

ChemBase ID: 87320
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
n1cc2c(cc1)c(c[nH]2)Br
Canonical SMILES:
Brc1c[nH]c2c1ccnc2
InChI:
InChI=1S/C7H5BrN2/c8-6-3-10-7-4-9-2-1-5(6)7/h1-4,10H
InChIKey:
DAGAQTLMZAEUKX-UHFFFAOYSA-N

Cite this record

CBID:87320 http://www.chembase.cn/molecule-87320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1H-pyrrolo[2,3-c]pyridine
IUPAC Traditional name
3-bromo-1H-pyrrolo[2,3-c]pyridine
Synonyms
3-Bromo-1H-pyrrolo[2,3-c]pyridine
3-Bromo-6-azaindole
3-Bromo-1H-pyrrolo[2,3-c]pyridine
CAS Number
67058-76-8
MDL Number
MFCD06738910
PubChem SID
162074428
PubChem CID
12410856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12410856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.215259  H Acceptors
H Donor LogD (pH = 5.5) 1.6066244 
LogD (pH = 7.4) 1.6228752  Log P 1.623088 
Molar Refractivity 42.6104 cm3 Polarizability 17.37802 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
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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