N-[1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine

• ChemBase ID: 155053
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: CC/C(=N/O)/C(=C/c1ccc(cc1)F)/C
• Canonical SMILES: CC/C(=N/O)/C(=C/c1ccc(cc1)F)/C
• InChI: InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3
• InChIKey: HKROEBDHHKMNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
• Synonyms: (1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime; A-967079

Database IDs

• CAS Number: 1170613-55-4
• MDL Number: MFCD20488058
• PubChem SID: 162249191
• PubChem CID: 60150207

CALCULATED PROPERTIES

• Acid pKa: 10.3555155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7136862
• LogD (pH = 7.4): 3.7134929
• Log P: 3.71398
• Molar Refractivity: 59.6331 cm^3
• Polarizability: 22.276197 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥12 mg/mL
• Apperance: white to tan powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H14FNO

DETAILS

Sigma Aldrich - SML0085

Biochem/physiol Actions
A-967079 is a potent and selective antagonist of Transient Receptor Potential Anykrin 1 (TRPA1) with IC50′s of 67 nM and 289 nM at human and rat TRPA1 receptors, respectively, and minimal or no activity at other TRP channels or G-protein-coupled receptors, enzymes, transporters, and ion channels out of 89 tested. A-967079 blocks TRPA1 activation in human and rat cell lines and has been shown to reduce the responses of wide dynamic range (WDR) and nociceptive specific (NS) neurons to high-intensity mechanical stimulation.