ethyl {N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinecarbonyl}formate

• ChemBase ID: 97721
• Molecular Formular: C10H9ClF3N3O3
• Molecular Mass: 311.6449696
• Monoisotopic Mass: 311.0284535
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NNC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)NNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3N3O3/c1-2-20-9(19)8(18)17-16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: GZEBGUGWSMYYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinecarbonyl}formate
• IUPAC Traditional name: ethyl {N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinecarbonyl}formate
• Synonyms: Ethyl 2-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazino}-2-oxoacetate 97%

Database IDs

• MDL Number: MFCD00215203
• PubChem SID: 162084284
• PubChem CID: 2774343

CALCULATED PROPERTIES

• Acid pKa: 9.035012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6260195
• LogD (pH = 7.4): 2.6174183
• Log P: 2.6262226
• Molar Refractivity: 64.3942 cm^3
• Polarizability: 23.434273 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Irritant