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2208-59-5 molecular structure
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2-(pyridin-4-yl)-1H-1,3-benzodiazole

ChemBase ID: 61393
Molecular Formular: C12H9N3
Molecular Mass: 195.21996
Monoisotopic Mass: 195.0796473
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)c1ccncc1
Canonical SMILES:
n1ccc(cc1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C12H9N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
InChIKey:
UYWWLYCGNNCLKE-UHFFFAOYSA-N

Cite this record

CBID:61393 http://www.chembase.cn/molecule-61393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(pyridin-4-yl)-1H-1,3-benzodiazole
Synonyms
2-(4-Pyridyl)benzimidazole
2-Pyridin-4-yl-1H-benzimidazole
2-(4-吡啶基)苯并咪唑
CAS Number
2208-59-5
MDL Number
MFCD00453948
PubChem SID
162027134
PubChem CID
247634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 247634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.419464  H Acceptors
H Donor LogD (pH = 5.5) 1.9135852 
LogD (pH = 7.4) 2.0643034  Log P 2.0666018 
Molar Refractivity 67.9132 cm3 Polarizability 24.109293 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-221°C expand Show data source
Partition Coefficient
2.05 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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