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143426-40-8 molecular structure
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2-(2-chloropyridin-3-yl)-1H-1,3-benzodiazole

ChemBase ID: 41027
Molecular Formular: C12H8ClN3
Molecular Mass: 229.66502
Monoisotopic Mass: 229.04067495
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)c1c(nccc1)Cl
Canonical SMILES:
Clc1ncccc1c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C12H8ClN3/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H,(H,15,16)
InChIKey:
ZCWQPSLCNFYEIH-UHFFFAOYSA-N

Cite this record

CBID:41027 http://www.chembase.cn/molecule-41027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloropyridin-3-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(2-chloropyridin-3-yl)-1H-1,3-benzodiazole
Synonyms
2-(2-Chloro-3-pyridinyl)-1H-1,3-benzimidazole
CAS Number
143426-40-8
MDL Number
MFCD12025828
PubChem SID
162045790
PubChem CID
40147976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40147976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.968113  H Acceptors
H Donor LogD (pH = 5.5) 2.8258796 
LogD (pH = 7.4) 2.8898342  Log P 2.8908236 
Molar Refractivity 73.7793 cm3 Polarizability 25.980293 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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