ethyl 6-ethynylpyridine-2-carboxylate

• ChemBase ID: 292808
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O=C(OCC)c1nc(C#C)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)C#C
• InChI: InChI=1S/C10H9NO2/c1-3-8-6-5-7-9(11-8)10(12)13-4-2/h1,5-7H,4H2,2H3
• InChIKey: VQRWDYUSCLOARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethynylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-ethynylpyridine-2-carboxylate
• Synonyms: Ethyl 6-ethynylpicolinate

Database IDs

• CAS Number: 1379302-65-4
• PubChem SID: 180678339
• PubChem CID: 70700976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8383862
• LogD (pH = 7.4): 1.8383942
• Log P: 1.8383943
• Molar Refractivity: 45.1033 cm^3
• Polarizability: 18.283142 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%