methyl 3-ethynylpyridine-2-carboxylate

• ChemBase ID: 271492
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(C(=O)OC)ncccc1C#C
• Canonical SMILES: COC(=O)c1ncccc1C#C
• InChI: InChI=1S/C9H7NO2/c1-3-7-5-4-6-10-8(7)9(11)12-2/h1,4-6H,2H3
• InChIKey: GXGRTSAWVKPINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethynylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-ethynylpyridine-2-carboxylate
• Synonyms: methyl 3-ethynylpyridine-2-carboxylate; methyl 3-ethynylpicolinate

Database IDs

• CAS Number: 1196156-66-7
• MDL Number: MFCD13189769
• PubChem SID: 164327402
• PubChem CID: 50989103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0956918
• LogD (pH = 7.4): 1.0957354
• Log P: 1.095736
• Molar Refractivity: 40.7267 cm^3
• Polarizability: 16.445854 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%; 98%