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

• ChemBase ID: 40735
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(c2ncc(C(=O)OC)cc2)cncc1
• Canonical SMILES: COC(=O)c1ccc(nc1)n1ccnc1
• InChI: InChI=1S/C10H9N3O2/c1-15-10(14)8-2-3-9(12-6-8)13-5-4-11-7-13/h2-7H,1H3
• InChIKey: SEXNPPZGZHQNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00140820
• PubChem SID: 162045498
• PubChem CID: 4315458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20836566
• LogD (pH = 7.4): 0.76749176
• Log P: 0.7952
• Molar Refractivity: 64.1883 cm^3
• Polarizability: 20.29788 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%