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1167056-46-3 molecular structure
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5-bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

ChemBase ID: 291877
Molecular Formular: C8H5BrN2O2
Molecular Mass: 241.0415
Monoisotopic Mass: 239.95343941
SMILES and InChIs

SMILES:
OC(=O)c1c[nH]c2c1nc(Br)cc2
Canonical SMILES:
Brc1ccc2c(n1)c(c[nH]2)C(=O)O
InChI:
InChI=1S/C8H5BrN2O2/c9-6-2-1-5-7(11-6)4(3-10-5)8(12)13/h1-3,10H,(H,12,13)
InChIKey:
PCALKTCNNPFHHR-UHFFFAOYSA-N

Cite this record

CBID:291877 http://www.chembase.cn/molecule-291877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
IUPAC Traditional name
5-bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
Synonyms
5-Bromo-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CAS Number
1167056-46-3
MDL Number
MFCD12405204
PubChem SID
180677408
PubChem CID
53399648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD236513 Please log in.
Data Source Data ID
PubChem 53399648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6073313  H Acceptors
H Donor LogD (pH = 5.5) -0.016356323 
LogD (pH = 7.4) -1.4684583  Log P 1.8720433 
Molar Refractivity 50.3368 cm3 Polarizability 19.913708 Å3
Polar Surface Area 65.98 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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