ethyl 2-(1H-imidazol-1-yl)pyridine-3-carboxylate

• ChemBase ID: 248661
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(c(C(=O)OCC)cccn1)n1cncc1
• Canonical SMILES: CCOC(=O)c1cccnc1n1cncc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)9-4-3-5-13-10(9)14-7-6-12-8-14/h3-8H,2H2,1H3
• InChIKey: ACRVAUFUMUYUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-imidazol-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(imidazol-1-yl)pyridine-3-carboxylate
• Synonyms: ethyl 2-(1H-imidazol-1-yl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD19011643
• PubChem SID: 164304571
• PubChem CID: 63810547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55275565
• LogD (pH = 7.4): 1.1103054
• Log P: 1.1377
• Molar Refractivity: 68.9369 cm^3
• Polarizability: 22.136566 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%