5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 65707
• Molecular Formular: C12H16BF3N2O2
• Molecular Mass: 288.0738496
• Monoisotopic Mass: 288.12569282
• SMILES: c1c(ncc(c1C(F)(F)F)B1OC(C(O1)(C)C)(C)C)N
• Canonical SMILES: FC(c1cc(N)ncc1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h5-6H,1-4H3,(H2,17,18)
• InChIKey: AHNBKJSRXQDYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine; 2-Amino-4-(trifluoromethyl)pyridine-5-boronic acid pinacol ester; 2-氨基-4-(三氟甲基)吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 944401-57-4
• MDL Number: MFCD12923420
• PubChem SID: 162031446
• PubChem CID: 57416499

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1785426
• LogD (pH = 7.4): 3.3833191
• Log P: 3.3867
• Molar Refractivity: 64.5438 cm^3
• Polarizability: 25.40226 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36
• Safety Statements: 26-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313

Product Information

• Purity: 95%; 97%