N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide

• ChemBase ID: 40126
• Molecular Formular: C13H10F3N3O2
• Molecular Mass: 297.2326096
• Monoisotopic Mass: 297.07251124
• SMILES: c1(cnc(Oc2ccc(/C(=N/O)/N)cc2)cc1)C(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)\N
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-6-11(18-7-9)21-10-4-1-8(2-5-10)12(17)19-20/h1-7,20H,(H2,17,19)
• InChIKey: RHAVFJMKHOLIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide; (Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamide; (Z)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboximidamide; N'-Hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenecarboximidamide; N'-hydroxy-4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboximidamide; N-Hydroxy-4-(5-trifluoromethyl-2-pyridyloxy)benzamidine; 4-(5-Trifluoromethyl-2-pyridyloxy)benzamidoxime; N-羟基-4-[(三氟甲基)吡啶]苯羧基脒

Database IDs

• CAS Number: 263161-34-8
• MDL Number: MFCD08060954; MFCD00663373
• PubChem SID: 162044889
• PubChem CID: 9582381

CALCULATED PROPERTIES

• Acid pKa: 9.092448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4876986
• LogD (pH = 7.4): 2.6321676
• Log P: 2.6454532
• Molar Refractivity: 69.4513 cm^3
• Polarizability: 25.346537 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132-133°C; 160-163°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%