3-(6-phenoxypyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 86145
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: n1c(ccc(c1)/C=C/C(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C14H11NO3/c16-14(17)9-7-11-6-8-13(15-10-11)18-12-4-2-1-3-5-12/h1-10H,(H,16,17)
• InChIKey: TWPKEZACBDVQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-phenoxypyridin-3-yl)prop-2-enoic acid; (2E)-3-(6-phenoxypyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(6-phenoxypyridin-3-yl)prop-2-enoic acid; (2E)-3-(6-phenoxypyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(6-Phenoxypyrid-3-yl)acrylic acid; 3-(6-phenoxy-3-pyridyl)acrylic acid

Database IDs

• CAS Number: 118420-05-6
• MDL Number: MFCD00205453
• PubChem SID: 162073261
• PubChem CID: 5712506

CALCULATED PROPERTIES

• Acid pKa: 3.2471504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74830765
• LogD (pH = 7.4): -0.42989486
• Log P: 2.8324025
• Molar Refractivity: 67.4573 cm^3
• Polarizability: 25.625048 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%