methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate

• ChemBase ID: 242203
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: N#Cc1nccc(c1)Oc1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1ccnc(c1)C#N
• InChI: InChI=1S/C15H12N2O3/c1-19-15(18)8-11-2-4-13(5-3-11)20-14-6-7-17-12(9-14)10-16/h2-7,9H,8H2,1H3
• InChIKey: LWDJEZHDBSUKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate
• IUPAC Traditional name: methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate
• Synonyms: methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate

Database IDs

• MDL Number: MFCD22565997
• PubChem SID: 164298113
• PubChem CID: 71756957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2813454
• LogD (pH = 7.4): 2.2814481
• Log P: 2.2814493
• Molar Refractivity: 71.5682 cm^3
• Polarizability: 27.886337 Å^3
• Polar Surface Area: 72.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%