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1252572-24-9 molecular structure
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4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

ChemBase ID: 294617
Molecular Formular: C8H5BrN2O2
Molecular Mass: 241.0415
Monoisotopic Mass: 239.95343941
SMILES and InChIs

SMILES:
OC(=O)c1cc2c([nH]1)cncc2Br
Canonical SMILES:
OC(=O)c1cc2c([nH]1)cncc2Br
InChI:
InChI=1S/C8H5BrN2O2/c9-5-2-10-3-7-4(5)1-6(11-7)8(12)13/h1-3,11H,(H,12,13)
InChIKey:
PDIZMUGQMJBNGV-UHFFFAOYSA-N

Cite this record

CBID:294617 http://www.chembase.cn/molecule-294617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
IUPAC Traditional name
4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
Synonyms
4-Bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CAS Number
1252572-24-9
PubChem SID
180680148
PubChem CID
70700966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241709 Please log in.
Data Source Data ID
PubChem 70700966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9223552  H Acceptors
H Donor LogD (pH = 5.5) -0.6493844 
LogD (pH = 7.4) -2.120522  Log P 0.4824661 
Molar Refractivity 49.7441 cm3 Polarizability 19.865173 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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