methyl 6-phenylpyridine-3-carboxylate

• ChemBase ID: 78598
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1cc(ccc1c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C13H11NO2/c1-16-13(15)11-7-8-12(14-9-11)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: DXHZSBAEWGPUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-phenylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-phenylpyridine-3-carboxylate
• Synonyms: methyl 6-phenylnicotinate; Methyl 6-phenylpyridine-3-carboxylate; Methyl 6-phenylnicotinate 97+%

Database IDs

• CAS Number: 4634-13-3
• MDL Number: MFCD07367320
• PubChem SID: 162043361
• PubChem CID: 13129505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7914696
• LogD (pH = 7.4): 2.7921178
• Log P: 2.792126
• Molar Refractivity: 60.6906 cm^3
• Polarizability: 24.826805 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >110(dec.)°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%