(2E)-3-[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 264199
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=C\C(=O)O)/c1c(OCc2ncccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)/C=C/C(=O)O)OCc1ccccn1
• InChI: InChI=1S/C16H15NO4/c1-20-14-6-7-15(12(10-14)5-8-16(18)19)21-11-13-4-2-3-9-17-13/h2-10H,11H2,1H3,(H,18,19)/b8-5+
• InChIKey: OSLSOBQKKIUHIC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD08444875
• PubChem SID: 164320109
• PubChem CID: 16228310

CALCULATED PROPERTIES

• Acid pKa: 3.3573248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4857261
• LogD (pH = 7.4): -0.9413229
• Log P: 1.6573256
• Molar Refractivity: 77.9198 cm^3
• Polarizability: 29.927744 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%