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74545-26-9 molecular structure
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5,6-dibromo-1H-1,3-benzodiazole

ChemBase ID: 291117
Molecular Formular: C7H4Br2N2
Molecular Mass: 275.92806
Monoisotopic Mass: 273.87412214
SMILES and InChIs

SMILES:
Brc1c(Br)cc2c([nH]cn2)c1
Canonical SMILES:
Brc1cc2[nH]cnc2cc1Br
InChI:
InChI=1S/C7H4Br2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
InChIKey:
MJVDZXWFJQYHIU-UHFFFAOYSA-N

Cite this record

CBID:291117 http://www.chembase.cn/molecule-291117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dibromo-1H-1,3-benzodiazole
IUPAC Traditional name
5,6-dibromo-1H-1,3-benzodiazole
Synonyms
5,6-Dibromo-1H-benzo[d]imidazole
CAS Number
74545-26-9
MDL Number
MFCD00795592
PubChem SID
180676648
PubChem CID
3522215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230760 Please log in.
Data Source Data ID
PubChem 3522215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.880852  H Acceptors
H Donor LogD (pH = 5.5) 2.5251954 
LogD (pH = 7.4) 2.7916882  Log P 2.7970092 
Molar Refractivity 50.2141 cm3 Polarizability 20.385326 Å3
Polar Surface Area 28.68 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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