methyl 1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylate

• ChemBase ID: 41676
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(ncn(c1)c1nc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(c1)c1cccc(n1)C
• InChI: InChI=1S/C11H11N3O2/c1-8-4-3-5-10(13-8)14-6-9(12-7-14)11(15)16-2/h3-7H,1-2H3
• InChIKey: YGMATZMQQHWPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(6-methylpyridin-2-yl)imidazole-4-carboxylate
• Synonyms: Methyl 1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD02082748
• PubChem SID: 162046439
• PubChem CID: 2764064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68535286
• LogD (pH = 7.4): 0.7638044
• Log P: 0.7649
• Molar Refractivity: 68.4078 cm^3
• Polarizability: 22.063368 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 189 °C; 186-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%