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28020-73-7 molecular structure
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2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole

ChemBase ID: 53167
Molecular Formular: C19H13N5
Molecular Mass: 311.34002
Monoisotopic Mass: 311.11709544
SMILES and InChIs

SMILES:
c1c(nc(cc1)c1nc2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
Canonical SMILES:
c1cc(nc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)
InChIKey:
JBKICBDXAZNSKA-UHFFFAOYSA-N

Cite this record

CBID:53167 http://www.chembase.cn/molecule-53167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole
Synonyms
2,6-Di(1H-benzo[d]imidazol-2-yl)pyridine
2,6-Bis(2-benzimidazolyl)pyridine
2,6-双(2-苯并咪唑基)吡啶
CAS Number
28020-73-7
MDL Number
MFCD00134500
PubChem SID
162057930
24863632
PubChem CID
738986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 738986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.1546  H Acceptors
H Donor LogD (pH = 5.5) 4.1488996 
LogD (pH = 7.4) 4.1486554  Log P 4.149331 
Molar Refractivity 111.1813 cm3 Polarizability 38.807156 Å3
Polar Surface Area 70.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Impurities
<2% ethyl alcohol expand Show data source
Empirical Formula (Hill Notation)
C19H13N5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 379433 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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