ethyl 6-(1H-imidazol-1-yl)pyridine-3-carboxylate

• ChemBase ID: 43819
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c2ncc(C(=O)OCC)cc2)cncc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)n1cncc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)9-3-4-10(13-7-9)14-6-5-12-8-14/h3-8H,2H2,1H3
• InChIKey: IOIXFIPWOQLKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(1H-imidazol-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(imidazol-1-yl)pyridine-3-carboxylate
• Synonyms: Ethyl 6-(1H-imidazol-1-yl)nicotinate

Database IDs

• MDL Number: MFCD12498710
• PubChem SID: 162048582
• PubChem CID: 45588301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55086637
• LogD (pH = 7.4): 1.1099918
• Log P: 1.1377
• Molar Refractivity: 68.9369 cm^3
• Polarizability: 22.131207 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%