2-(aminooxy)-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide hydrochloride

• ChemBase ID: 42559
• Molecular Formular: C10H13Cl2F3N4O2
• Molecular Mass: 349.1370296
• Monoisotopic Mass: 348.0367657
• SMILES: c1(cc(c(nc1)NCCNC(=O)CON)Cl)C(F)(F)F.Cl
• Canonical SMILES: NOCC(=O)NCCNc1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C10H12ClF3N4O2.ClH/c11-7-3-6(10(12,13)14)4-18-9(7)17-2-1-16-8(19)5-20-15;/h3-4H,1-2,5,15H2,(H,16,19)(H,17,18);1H
• InChIKey: KXDLJTBLZSHEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(aminooxy)-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide hydrochloride
• Synonyms: 2-(Aminooxy)-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide hydrochloride; 2-[(2-{[2-(Ammoniooxy)acetyl]amino}ethyl)amino]-3-chloro-5-(trifluoromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD01114568
• PubChem SID: 162047322
• PubChem CID: 18526045

CALCULATED PROPERTIES

• Acid pKa: 12.424306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6544298
• LogD (pH = 7.4): 0.6652162
• Log P: 0.66535836
• Molar Refractivity: 68.3524 cm^3
• Polarizability: 24.734238 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 160 °C; 157-160°C

Safety Information

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

Product Information

• Purity: >95%