(2E)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 254539
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(/C=C/c1ccc(OCc2ccncc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C15H13NO3/c17-15(18)6-3-12-1-4-14(5-2-12)19-11-13-7-9-16-10-8-13/h1-10H,11H2,(H,17,18)/b6-3+
• InChIKey: YGVGILHYROBTFG-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(pyridin-4-ylmethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD08444775
• PubChem SID: 164310449
• PubChem CID: 16228213

CALCULATED PROPERTIES

• Acid pKa: 3.9026918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.034226
• LogD (pH = 7.4): -0.57130814
• Log P: 1.5499536
• Molar Refractivity: 71.9788 cm^3
• Polarizability: 27.398428 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%