N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide

• ChemBase ID: 54351
• Molecular Formular: C7H6F3N3O
• Molecular Mass: 205.1372496
• Monoisotopic Mass: 205.04629649
• SMILES: n1c(ccc(c1)C(F)(F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(cn1)C(F)(F)F)\N
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)4-1-2-5(12-3-4)6(11)13-14/h1-3,14H,(H2,11,13)
• InChIKey: IOVAOMNWIMZGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide; (Z)-N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
• IUPAC Traditional name: N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide; (Z)-N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
• Synonyms: 5-(Trifluoromethyl)pyridine-2-carboxamide oxime 97%; 5-(Trifluoromethyl)pyridin-2-ylamidoxime

Database IDs

• CAS Number: 175277-44-8
• MDL Number: MFCD00205809; MFCD09998194
• PubChem SID: 162059114
• PubChem CID: 22147871

CALCULATED PROPERTIES

• Acid pKa: 9.164278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9360952
• LogD (pH = 7.4): 0.929119
• Log P: 0.93655896
• Molar Refractivity: 42.525 cm^3
• Polarizability: 15.233774 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%