methyl 2-phenoxypyridine-3-carboxylate

• ChemBase ID: 79419
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O(c1ncccc1C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C13H11NO3/c1-16-13(15)11-8-5-9-14-12(11)17-10-6-3-2-4-7-10/h2-9H,1H3
• InChIKey: CYBVAKNBOUITGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-phenoxypyridine-3-carboxylate
• Synonyms: methyl 2-phenoxynicotinate

Database IDs

• CAS Number: 36701-88-9
• MDL Number: MFCD00100674
• PubChem SID: 162044182
• PubChem CID: 215890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.853792
• LogD (pH = 7.4): 2.853795
• Log P: 2.853795
• Molar Refractivity: 62.4807 cm^3
• Polarizability: 24.18589 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true