1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole; ethane

• ChemBase ID: 814185
• Molecular Formular: C10H20BN3O2
• Molecular Mass: 225.0957
• Monoisotopic Mass: 225.1648573
• SMILES: n1(nncc1B1OC(C(O1)(C)C)C)C.CC
• Canonical SMILES: CC1OB(OC1(C)C)c1cnnn1C.CC
• InChI: InChI=1S/C8H14BN3O2.C2H6/c1-6-8(2,3)14-9(13-6)7-5-10-11-12(7)4;1-2/h5-6H,1-4H3;1-2H3
• InChIKey: ZUQVVKHGKAIBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole; ethane
• IUPAC Traditional name: 1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-triazole; ethane
• Synonyms: 1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole compound with ethane (1:1)

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4043989
• LogD (pH = 7.4): 1.4044
• Log P: 1.4044
• Molar Refractivity: 57.5886 cm^3
• Polarizability: 19.889439 Å^3
• Polar Surface Area: 49.17 Å^2

PROPERTIES

Product Information

• Purity: 98%