N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide

• ChemBase ID: 164089
• Molecular Formular: C4H4ClF3N2O2
• Molecular Mass: 204.5349696
• Monoisotopic Mass: 203.99133972
• SMILES: C(=O)(NNC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)NNC(=O)C(F)(F)F
• InChI: InChI=1S/C4H4ClF3N2O2/c5-1-2(11)9-10-3(12)4(6,7)8/h1H2,(H,9,11)(H,10,12)
• InChIKey: DYKIVKLXFDNBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide; 2-chloro-N'-(trifluoroacetyl)acetohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2,2,2-trifluoroacetohydrazide; 2-chloro-N'-(trifluoroacetyl)acetohydrazide
• Synonyms: 2,2,2-Trifluoroacetic Acid 2-(2-Chloroacetyl)hydrazide; 1-(Chloroacetyl)-2-(trifluoroacetyl)hydrazine; 1-Chloroacetyl-2-(trifluoroacetyl)hydrazine; 1-氯乙酰基-2-(三氟乙酰基)肼

Database IDs

• CAS Number: 762240-99-3
• MDL Number: MFCD07779449
• PubChem SID: 162258224
• PubChem CID: 11961370

CALCULATED PROPERTIES

• Acid pKa: 1.7103577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91639805
• LogD (pH = 7.4): -1.4799266
• Log P: 0.049934752
• Molar Refractivity: 33.0952 cm^3
• Polarizability: 12.504293 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C363820

Sitagliptin intermediate.

REFERENCES

• Sarges, R, et al.: J. Med. Chem., 33, 2240 (1990)