5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carbohydrazide

• ChemBase ID: 39653
• Molecular Formular: C11H11ClF3N5O2
• Molecular Mass: 337.6855496
• Monoisotopic Mass: 337.05533696
• SMILES: C1(=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F)C(=O)NN
• Canonical SMILES: NNC(=O)C1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3N5O2/c12-7-1-5(11(13,14)15)3-17-9(7)18-4-6-2-8(20-22-6)10(21)19-16/h1,3,6H,2,4,16H2,(H,17,18)(H,19,21)
• InChIKey: XSXVLPQGBWGWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carbohydrazide
• IUPAC Traditional name: 5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazole-3-carbohydrazide
• Synonyms: 5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amin o}methyl)-4,5-dihydro-3-isoxazolecarbohydrazide; 5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarbohydrazide; 5-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]methyl-4,5-dihydroisoxazole-3-carbohydrazide 97%

Database IDs

• MDL Number: MFCD00202621
• PubChem SID: 161002960
• PubChem CID: 2773870

CALCULATED PROPERTIES

• Acid pKa: 10.949893
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4721403
• LogD (pH = 7.4): 1.4809563
• Log P: 1.4811822
• Molar Refractivity: 73.6284 cm^3
• Polarizability: 26.52946 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

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

Product Information

• Purity: >95%