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

• ChemBase ID: 267051
• Molecular Formular: C14H10FNO3
• Molecular Mass: 259.2325032
• Monoisotopic Mass: 259.06447141
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1)F)Oc1cnccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)Oc1cccnc1
• InChI: InChI=1S/C14H10FNO3/c15-12-8-10(4-6-14(17)18)3-5-13(12)19-11-2-1-7-16-9-11/h1-9H,(H,17,18)/b6-4+
• InChIKey: HZOWBJUTADBNPA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12633932
• PubChem SID: 164322961
• PubChem CID: 43327414

CALCULATED PROPERTIES

• Acid pKa: 3.19433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62725115
• LogD (pH = 7.4): -0.7797104
• Log P: 1.4736338
• Molar Refractivity: 67.3602 cm^3
• Polarizability: 25.321726 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%