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

• ChemBase ID: 288524
• Molecular Formular: C12H16BF3N2O2
• Molecular Mass: 288.0738496
• Monoisotopic Mass: 288.12569282
• SMILES: Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
• Canonical SMILES: Nc1ncc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7/h5-6H,1-4H3,(H2,17,18)
• InChIKey: OQZKROYNCVLJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 947249-01-6
• MDL Number: MFCD12923414
• PubChem SID: 180674055
• PubChem CID: 46864103

CALCULATED PROPERTIES

• Acid pKa: 18.481024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3286965
• LogD (pH = 7.4): 3.3859177
• Log P: 3.3867
• Molar Refractivity: 64.5438 cm^3
• Polarizability: 25.402796 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%