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

• ChemBase ID: 78263
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c2ccnc(c2)C(=O)OCC)cncc1
• Canonical SMILES: CCOC(=O)c1nccc(c1)n1cncc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-7-9(3-4-13-10)14-6-5-12-8-14/h3-8H,2H2,1H3
• InChIKey: FWYPHHYNYOBQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-imidazol-1-yl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-(imidazol-1-yl)pyridine-2-carboxylate
• Synonyms: 2-(Ethoxycarbonyl)-4-(1H-imidazol-1-yl)pyridine; Ethyl 4-(1H-imidazol-1-yl)pyridine-2-carboxylate

Database IDs

• PubChem SID: 162104344
• PubChem CID: 51341965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.54442304
• LogD (pH = 7.4): 0.19817021
• Log P: 0.2382
• Molar Refractivity: 68.2514 cm^3
• Polarizability: 22.78852 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon