1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 801224
• Molecular Formular: C9H16BN3O2
• Molecular Mass: 209.05324
• Monoisotopic Mass: 209.13355717
• SMILES: n1(nncc1B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: Cn1nncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H16BN3O2/c1-8(2)9(3,4)15-10(14-8)7-6-11-12-13(7)5/h6H,1-5H3
• InChIKey: BPWNCFRKHZLWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-triazole
• Synonyms: 1-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-1,2,3-TRIAZOLE

Database IDs

• CAS Number: 1047636-97-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.482599
• LogD (pH = 7.4): 1.4826
• Log P: 1.4826
• Molar Refractivity: 62.2268 cm^3
• Polarizability: 21.72262 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%