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1137-67-3 molecular structure
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2-(pyridin-3-yl)-1H-1,3-benzodiazole

ChemBase ID: 61392
Molecular Formular: C12H9N3
Molecular Mass: 195.21996
Monoisotopic Mass: 195.0796473
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)c1cnccc1
Canonical SMILES:
c1ccc(cn1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
InChIKey:
BOUOQESVDURNSB-UHFFFAOYSA-N

Cite this record

CBID:61392 http://www.chembase.cn/molecule-61392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(pyridin-3-yl)-1H-1,3-benzodiazole
Synonyms
2-(Pyridin-3-yl)-1H-benzo[d]imidazole
2-(3-Pyridyl)benzimidazole
2-(3-Pyridyl)-1H-benzimidazole
2-Pyridin-3-yl-1H-benzimidazole
2-pyridin-3-yl-1{H}-benzimidazole
2-(pyridin-3-yl)-1H-1,3-benzodiazole
2-(3-Pyridyl)benzimidazole
2-(3-pyridyl)-1h-benzimidazole
2-(3-吡啶基)苯并咪唑
2-(3-吡啶基)-1H-苯并咪唑
2-(3-吡啶基)苯并咪唑
CAS Number
1137-67-3
MDL Number
MFCD00022665
PubChem SID
162027133
24883218
PubChem CID
247635

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.232799  H Acceptors
H Donor LogD (pH = 5.5) 1.9552741 
LogD (pH = 7.4) 2.064956  Log P 2.0666018 
Molar Refractivity 67.9132 cm3 Polarizability 24.112494 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
253-257 °C(lit.) expand Show data source
254-260°C expand Show data source
Partition Coefficient
2.049 expand Show data source
Hydrophobicity(logP)
2.324 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H9N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642711 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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