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23612-36-4 molecular structure
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3-bromo-1H-pyrrolo[3,2-c]pyridine

ChemBase ID: 87319
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
n1cc2c(cc1)[nH]cc2Br
Canonical SMILES:
Brc1c[nH]c2c1cncc2
InChI:
InChI=1S/C7H5BrN2/c8-6-4-10-7-1-2-9-3-5(6)7/h1-4,10H
InChIKey:
RCDKYXWNDBRDRE-UHFFFAOYSA-N

Cite this record

CBID:87319 http://www.chembase.cn/molecule-87319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1H-pyrrolo[3,2-c]pyridine
IUPAC Traditional name
3-bromo-1H-pyrrolo[3,2-c]pyridine
Synonyms
3-Bromo-1H-pyrrolo[3,2-c]pyridine
3-Bromo-5-azaindole
CAS Number
23612-36-4
MDL Number
MFCD08690126
PubChem SID
162074427
PubChem CID
15692030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15692030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.227392  H Acceptors
H Donor LogD (pH = 5.5) 0.66417116 
LogD (pH = 7.4) 1.2585124  Log P 1.623088 
Molar Refractivity 42.6104 cm3 Polarizability 17.374859 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
Harmful/Irritant/Keep Cold expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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