methyl 5-ethynylpyridine-2-carboxylate

• ChemBase ID: 89648
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: n1cc(ccc1C(=O)OC)C#C
• Canonical SMILES: COC(=O)c1ccc(cn1)C#C
• InChI: InChI=1S/C9H7NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h1,4-6H,2H3
• InChIKey: PGYCVRHIHIYNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-ethynylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-ethynylpyridine-2-carboxylate
• Synonyms: Methyl 5-ethynylpicolinate; 5-Ethynyl-2-(methoxycarbonyl)pyridine; Methyl 5-ethynylpyridine-2-carboxylate; methyl 5-ethynylpicolinate

Database IDs

• CAS Number: 17880-61-4
• MDL Number: MFCD13189756
• PubChem SID: 162076511
• PubChem CID: 568567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0957167
• LogD (pH = 7.4): 1.0957357
• Log P: 1.095736
• Molar Refractivity: 40.7267 cm^3
• Polarizability: 16.443829 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 98%