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255064-08-5 molecular structure
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6-bromo-1H-1,3-benzodiazole-4-carboxylic acid

ChemBase ID: 68695
Molecular Formular: C8H5BrN2O2
Molecular Mass: 241.0415
Monoisotopic Mass: 239.95343941
SMILES and InChIs

SMILES:
c1nc2c([nH]1)cc(cc2C(=O)O)Br
Canonical SMILES:
Brc1cc(C(=O)O)c2c(c1)[nH]cn2
InChI:
InChI=1S/C8H5BrN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKey:
UPXJWWRKIMKJCY-UHFFFAOYSA-N

Cite this record

CBID:68695 http://www.chembase.cn/molecule-68695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-1,3-benzodiazole-4-carboxylic acid
IUPAC Traditional name
6-bromo-1H-1,3-benzodiazole-4-carboxylic acid
Synonyms
6-Bromo-1H-benzoimidazole-4-carboxylic acid
CAS Number
255064-08-5
MDL Number
MFCD06411035
PubChem SID
162034425
PubChem CID
1516396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1516396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9200657  H Acceptors
H Donor LogD (pH = 5.5) 0.34289336 
LogD (pH = 7.4) -1.0121028  Log P 0.51366055 
Molar Refractivity 49.8475 cm3 Polarizability 19.853985 Å3
Polar Surface Area 65.98 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
TSCA Listed
false 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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