2-(1H-imidazol-2-yl)pyridine

• ChemBase ID: 144415
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1ccnc(c1)c1[nH]ccn1
• Canonical SMILES: c1ccc(nc1)c1ncc[nH]1
• InChI: InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)
• InChIKey: SZXUTTGMFUSMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)pyridine
• Synonyms: 2-(2′-Pyridyl)imidazole; 2-(2-Pyridyl)imidazole; 2-(Imidazol-2-yl)pyridine; 2-(Pyridin-2-yl)imidazole; Pyridine,2-imidazol-2-yl- (8Cl); 2-(1H-Imidazol-2-yl)pyridine; 2-(1H-imidazol-2-yl)pyridine

Database IDs

• CAS Number: 18653-75-3
• MDL Number: MFCD05863221
• PubChem SID: 162238630
• PubChem CID: 589313

CALCULATED PROPERTIES

• Acid pKa: 11.5963335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0447888
• LogD (pH = 7.4): 1.0476602
• Log P: 1.0477239
• Molar Refractivity: 51.5855 cm^3
• Polarizability: 16.525726 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C; 135-140 °C
• Hydrophobicity(logP): 0.94

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7N3

DETAILS

Sigma Aldrich - 739405

Packaging
5 g in glass bottle