2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetic acid

• ChemBase ID: 241271
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: N#Cc1nccc(c1)Oc1ccc(CC(=O)O)cc1
• Canonical SMILES: N#Cc1nccc(c1)Oc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C14H10N2O3/c15-9-11-8-13(5-6-16-11)19-12-3-1-10(2-4-12)7-14(17)18/h1-6,8H,7H2,(H,17,18)
• InChIKey: QFEYWPXBMRNHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17604057
• PubChem SID: 164297181
• PubChem CID: 62925914

CALCULATED PROPERTIES

• Acid pKa: 3.3404388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.062157165
• LogD (pH = 7.4): -1.2937437
• Log P: 1.897666
• Molar Refractivity: 66.7991 cm^3
• Polarizability: 25.80104 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%