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

• ChemBase ID: 65742
• Molecular Formular: C11H15BF3N3O2
• Molecular Mass: 289.0619096
• Monoisotopic Mass: 289.1209418
• SMILES: c1(cnc(nc1C(F)(F)F)N)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BF3N3O2/c1-9(2)10(3,4)20-12(19-9)6-5-17-8(16)18-7(6)11(13,14)15/h5H,1-4H3,(H2,16,17,18)
• InChIKey: FEVSQCNVVXXUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD09952051
• PubChem SID: 162031481
• PubChem CID: 57416439

CALCULATED PROPERTIES

• Acid pKa: 15.122106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9461248
• LogD (pH = 7.4): 2.946199
• Log P: 2.9462
• Molar Refractivity: 62.6255 cm^3
• Polarizability: 24.608511 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%