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

• ChemBase ID: 41023
• Molecular Formular: C11H11ClF3N3O2
• Molecular Mass: 309.6721496
• Monoisotopic Mass: 309.04918895
• SMILES: c1(cc(c(nc1)NCC1ON=C(C1)CO)Cl)C(F)(F)F
• Canonical SMILES: OCC1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3N3O2/c12-9-1-6(11(13,14)15)3-16-10(9)17-4-8-2-7(5-19)18-20-8/h1,3,8,19H,2,4-5H2,(H,16,17)
• InChIKey: OAOXQJDLFFGHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4,5-dihydro-1,2-oxazol-3-yl]methanol
• Synonyms: [5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolyl]methanol; [5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}methyl)-4,5-dihydro-3-isoxazolyl]methanol; 5-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]methyl-4,5-dihydro-3-(hydroxymethyl)isoxazole 97%

Database IDs

• MDL Number: MFCD00202658
• PubChem SID: 162045786
• PubChem CID: 2773872

CALCULATED PROPERTIES

• Acid pKa: 14.434862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8010298
• LogD (pH = 7.4): 1.807673
• Log P: 1.8077583
• Molar Refractivity: 67.2294 cm^3
• Polarizability: 24.447355 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

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

Product Information

• Purity: >95%