2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetohydrazide

• ChemBase ID: 39705
• Molecular Formular: C8H8ClF3N4O
• Molecular Mass: 268.6235296
• Monoisotopic Mass: 268.03387324
• SMILES: c1(cc(c(nc1)NCC(=O)NN)Cl)C(F)(F)F
• Canonical SMILES: NNC(=O)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H8ClF3N4O/c9-5-1-4(8(10,11)12)2-14-7(5)15-3-6(17)16-13/h1-2H,3,13H2,(H,14,15)(H,16,17)
• InChIKey: CRVANXHJWKAGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetohydrazide
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetohydrazide
• Synonyms: 2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}acetohydrazide; 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}acetohydrazide; 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]acetohydrazide

Database IDs

• MDL Number: MFCD00141298
• PubChem SID: 161003012
• PubChem CID: 2773860

CALCULATED PROPERTIES

• Acid pKa: 10.240026
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.67238766
• LogD (pH = 7.4): 0.6786159
• Log P: 0.6792672
• Molar Refractivity: 57.5778 cm^3
• Polarizability: 20.290049 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163 °C; 161-163°C

Safety Information

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

Product Information

• Purity: >95%