methyl 3-ethynylpyridine-4-carboxylate

• ChemBase ID: 813986
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O(C(=O)c1c(cncc1)C#C)C
• Canonical SMILES: COC(=O)c1ccncc1C#C
• InChI: InChI=1S/C9H7NO2/c1-3-7-6-10-5-4-8(7)9(11)12-2/h1,4-6H,2H3
• InChIKey: CKORHGOJLIQVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethynylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-ethynylpyridine-4-carboxylate
• Synonyms: methyl 3-ethynylisonicotinate

Database IDs

• CAS Number: 1196156-21-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.90927416
• LogD (pH = 7.4): 0.90987796
• Log P: 0.90988564
• Molar Refractivity: 41.0987 cm^3
• Polarizability: 16.440235 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%