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51746-85-1 molecular structure
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3-(1H-imidazol-5-yl)pyridine

ChemBase ID: 29692
Molecular Formular: C8H7N3
Molecular Mass: 145.16128
Monoisotopic Mass: 145.06399724
SMILES and InChIs

SMILES:
c1c(cccn1)c1cnc[nH]1
Canonical SMILES:
c1ccc(cn1)c1cnc[nH]1
InChI:
InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
InChIKey:
YFOKBFRTGLSZLU-UHFFFAOYSA-N

Cite this record

CBID:29692 http://www.chembase.cn/molecule-29692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-5-yl)pyridine
3-(1H-imidazol-4-yl)pyridine
IUPAC Traditional name
3-(3H-imidazol-4-yl)pyridine
3-(1H-imidazol-4-yl)pyridine
Synonyms
3-(5-Imidazolyl)pyridine
3-(1h-imidazol-4-yl)pyridine
4-(3-Pyridyl)imidazole Dihydrochloride
3-(1H-Imidazol-4-yl)pyridine Dihydrochloride
CAS Number
51746-85-1
219121-67-2
MDL Number
MFCD10565593
PubChem SID
160992999
PubChem CID
3040177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3040177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.335292  H Acceptors
H Donor LogD (pH = 5.5) 0.21010172 
LogD (pH = 7.4) 0.65837044  Log P 0.67017907 
Molar Refractivity 41.6201 cm3 Polarizability 17.22848 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)
Solubility
Water expand Show data source
Apperance
Light Brown Solid expand Show data source
Melting Point
285-288°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I351751 external link
Imidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pozharskii, A.F., et al.: Russ. Chem. Rev., 35 (2)
  • • 122 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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