4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 814181
• Molecular Formular: C8H14BN3O2
• Molecular Mass: 195.02666
• Monoisotopic Mass: 195.1179071
• SMILES: [nH]1nnc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1nn[nH]c1
• InChI: InChI=1S/C8H14BN3O2/c1-7(2)8(3,4)14-9(13-7)6-5-10-12-11-6/h5H,1-4H3,(H,10,11,12)
• InChIKey: CVVJAPXYYRXAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole
• Synonyms: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole

Database IDs

• CAS Number: 1203672-88-1

CALCULATED PROPERTIES

• Acid pKa: 7.219305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2838573
• LogD (pH = 7.4): 1.8967376
• Log P: 2.292
• Molar Refractivity: 48.071 cm^3
• Polarizability: 19.967892 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%