3-(1H-imidazol-5-yl)pyridine

• ChemBase ID: 29692
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 219121-67-2; 51746-85-1
• MDL Number: MFCD10565593
• PubChem SID: 160992999
• PubChem CID: 3040177

CALCULATED PROPERTIES

• Acid pKa: 13.335292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21010172
• LogD (pH = 7.4): 0.65837044
• Log P: 0.67017907
• Molar Refractivity: 41.6201 cm^3
• Polarizability: 17.22848 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Brown Solid
• Melting Point: 285-288°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - I351751

Imidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.

REFERENCES

• Pozharskii, A.F., et al.: Russ. Chem. Rev., 35 (2)
• 122 (1996)