4-(1H-imidazol-2-yl)pyridine

• ChemBase ID: 112898
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1(ncc[nH]1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-6H,(H,10,11)
• InChIKey: QWZSAEUNIBEKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)pyridine
• Synonyms: 4-(1H-imidazol-2-yl)pyridine

Database IDs

• CAS Number: 21202-42-6
• MDL Number: MFCD08668556
• PubChem SID: 162097576
• PubChem CID: 316817

CALCULATED PROPERTIES

• Acid pKa: 12.581993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0020241865
• LogD (pH = 7.4): 0.63526005
• Log P: 0.66187364
• Molar Refractivity: 51.9575 cm^3
• Polarizability: 16.51736 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C; 214 - 216 °C
• Hydrophobicity(logP): 0.73

Product Information

• Purity: >95%; 95%; 98%