2-methoxyphenyl pyridine-3-carboxylate

• ChemBase ID: 110059
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: COc1ccccc1OC(=O)c1cccnc1
• Canonical SMILES: COc1ccccc1OC(=O)c1cccnc1
• InChI: InChI=1S/C13H11NO3/c1-16-11-6-2-3-7-12(11)17-13(15)10-5-4-8-14-9-10/h2-9H,1H3
• InChIKey: KVPUDAXRVGUATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyphenyl pyridine-3-carboxylate
• IUPAC Traditional name: 2-methoxyphenyl pyridine-3-carboxylate
• Synonyms: GUAIACYL NICOTINATE

Database IDs

• CAS Number: 15057-98-4
• PubChem SID: 162095439
• PubChem CID: 84772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2573452
• LogD (pH = 7.4): 2.2593124
• Log P: 2.2593374
• Molar Refractivity: 62.1672 cm^3
• Polarizability: 24.103954 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213563

MP Biomedicals Rare Chemical collection