4-[(oxan-2-yloxy)methyl]-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazole

• ChemBase ID: 75624
• Molecular Formular: C22H32BN3O5
• Molecular Mass: 429.31758
• Monoisotopic Mass: 429.24350154
• SMILES: n1nc(cn1CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)COC1OCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCn1nnc(c1)COC1CCCCO1
• InChI: InChI=1S/C22H32BN3O5/c1-21(2)22(3,4)31-23(30-21)17-8-10-19(11-9-17)27-14-12-26-15-18(24-25-26)16-29-20-7-5-6-13-28-20/h8-11,15,20H,5-7,12-14,16H2,1-4H3
• InChIKey: USXCUHBUPFYBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(oxan-2-yloxy)methyl]-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[(oxan-2-yloxy)methyl]-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1,2,3-triazole
• Synonyms: 4-(2-{4-[(Tetrahydro-2H-pyran-2-yloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)benzeneboronic acid, pinacol ester

Database IDs

• MDL Number: MFCD09801044
• PubChem SID: 162040542
• PubChem CID: 44118599

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.744399
• LogD (pH = 7.4): 3.7444
• Log P: 3.7444
• Molar Refractivity: 122.6041 cm^3
• Polarizability: 45.525394 Å^3
• Polar Surface Area: 76.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant