2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetohydrazide

• ChemBase ID: 250436
• Molecular Formular: C8H8F3N3O2
• Molecular Mass: 235.1632296
• Monoisotopic Mass: 235.05686117
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C8H8F3N3O2/c9-8(10,11)5-1-2-7(16)14(3-5)4-6(15)13-12/h1-3H,4,12H2,(H,13,15)
• InChIKey: WTAONMWRQNLKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetohydrazide
• IUPAC Traditional name: 2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetohydrazide
• Synonyms: 2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetohydrazide

Database IDs

• MDL Number: MFCD02073537
• PubChem SID: 164306346
• PubChem CID: 1534522

CALCULATED PROPERTIES

• Acid pKa: 11.054645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7780579
• LogD (pH = 7.4): -0.77720714
• Log P: -0.77710867
• Molar Refractivity: 50.5474 cm^3
• Polarizability: 17.743713 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%