(2Z,4E)-2-fluoro-5-(pyridin-3-yl)penta-2,4-dienoic acid

• ChemBase ID: 169258
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1ccncc1/C=C/C=C(\F)/C(=O)O
• Canonical SMILES: OC(=O)/C(=C/C=C/c1cccnc1)/F
• InChI: InChI=1S/C10H8FNO2/c11-9(10(13)14)5-1-3-8-4-2-6-12-7-8/h1-7H,(H,13,14)/b3-1+,9-5-
• InChIKey: POQFWZRTZMQLGP-SJAMCSFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4E)-2-fluoro-5-(pyridin-3-yl)penta-2,4-dienoic acid
• IUPAC Traditional name: (2Z,4E)-2-fluoro-5-(pyridin-3-yl)penta-2,4-dienoic acid
• Synonyms: 2-Fluoro-5-(3-pyridinyl)-2,4-pentadienoic Acid; 2-Fluoro-5-(3-pyridyl)penta(2-Z,4-E)dienoic Acid

Database IDs

• CAS Number: 887355-36-4
• PubChem SID: 162263390
• PubChem CID: 6012921

CALCULATED PROPERTIES

• Acid pKa: 3.2573872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4011607
• LogD (pH = 7.4): -1.8845673
• Log P: 0.2652277
• Molar Refractivity: 51.4245 cm^3
• Polarizability: 18.48482 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate