(Z)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-hydroxypiperidine-4-carboximidamide

• ChemBase ID: 51023
• Molecular Formular: C12H14ClF3N4O
• Molecular Mass: 322.7139696
• Monoisotopic Mass: 322.08082343
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC(/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F)\N
• InChI: InChI=1S/C12H14ClF3N4O/c13-9-5-8(12(14,15)16)6-18-11(9)20-3-1-7(2-4-20)10(17)19-21/h5-7,21H,1-4H2,(H2,17,19)
• InChIKey: RONARYRUCGZETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-hydroxypiperidine-4-carboximidamide
• IUPAC Traditional name: (Z)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-hydroxypiperidine-4-carboximidamide
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-hydroxy-4-piperidinecarboximidamide

Database IDs

• MDL Number: MFCD14584839
• PubChem SID: 162055786
• PubChem CID: 50853264

CALCULATED PROPERTIES

• Acid pKa: 10.73991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7763023
• LogD (pH = 7.4): 2.2601717
• Log P: 2.2727823
• Molar Refractivity: 73.5696 cm^3
• Polarizability: 26.690125 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%