methyl 6-ethynylpyridine-2-carboxylate

• ChemBase ID: 288659
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: COC(=O)c1nc(ccc1)C#C
• Canonical SMILES: COC(=O)c1cccc(n1)C#C
• InChI: InChI=1S/C9H7NO2/c1-3-7-5-4-6-8(10-7)9(11)12-2/h1,4-6H,2H3
• InChIKey: ZUYYFZHPZOLVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-ethynylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-ethynylpyridine-2-carboxylate
• Synonyms: Methyl 6-ethynylpicolinate

Database IDs

• CAS Number: 914950-66-6
• PubChem SID: 180674190
• PubChem CID: 22125909

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4815781
• LogD (pH = 7.4): 1.4815862
• Log P: 1.4815863
• Molar Refractivity: 40.3547 cm^3
• Polarizability: 16.44668 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%