1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-benzotriazole

• ChemBase ID: 244298
• Molecular Formular: C13H18BN3O2
• Molecular Mass: 259.11192
• Monoisotopic Mass: 259.14920723
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2n(nnc2cc1)C
• Canonical SMILES: Cn1nnc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)9-6-7-10-11(8-9)17(5)16-15-10/h6-8H,1-5H3
• InChIKey: QLCHUVQJHLKHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-benzotriazole
• Synonyms: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-benzotriazole

Database IDs

• MDL Number: MFCD22628498
• PubChem SID: 164300208
• PubChem CID: 71757472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0335982
• LogD (pH = 7.4): 3.0336
• Log P: 3.0336
• Molar Refractivity: 78.9292 cm^3
• Polarizability: 29.210323 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%