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885280-26-2 molecular structure
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5-bromo-1H-1,3-benzodiazole-2-carbaldehyde

ChemBase ID: 807652
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
c12[nH]c(nc1cc(cc2)Br)C=O
Canonical SMILES:
O=Cc1nc2c([nH]1)ccc(c2)Br
InChI:
InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-4H,(H,10,11)
InChIKey:
YILYMJBPLFCXEB-UHFFFAOYSA-N

Cite this record

CBID:807652 http://www.chembase.cn/molecule-807652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-1,3-benzodiazole-2-carbaldehyde
IUPAC Traditional name
5-bromo-1H-1,3-benzodiazole-2-carbaldehyde
Synonyms
5-BROMOBENZIMIDAZOLE-2-CARBOXALDEHYDE
CAS Number
885280-26-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25766 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25766 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.093221  H Acceptors
H Donor LogD (pH = 5.5) 2.405293 
LogD (pH = 7.4) 2.39934  Log P 2.4069967 
Molar Refractivity 48.6393 cm3 Polarizability 19.332258 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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