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

• ChemBase ID: 255491
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(/C=C/c1ccc(OCc2ncccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C15H13NO3/c17-15(18)9-6-12-4-7-14(8-5-12)19-11-13-3-1-2-10-16-13/h1-10H,11H2,(H,17,18)/b9-6+
• InChIKey: AHAHELOFMADCAW-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444786
• PubChem SID: 164311401
• PubChem CID: 16228223

CALCULATED PROPERTIES

• Acid pKa: 3.3949995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93173337
• LogD (pH = 7.4): -0.65544075
• Log P: 1.94856
• Molar Refractivity: 71.4566 cm^3
• Polarizability: 27.399822 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%