2-(1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase ID: 75517
• Molecular Formular: C19H28BN3O4
• Molecular Mass: 373.25432
• Monoisotopic Mass: 373.21728679
• SMILES: n1nc(cn1CCOc1ccc(cc1)B1OC(C)(C)C(O1)(C)C)C(O)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H28BN3O4/c1-17(2,24)16-13-23(22-21-16)11-12-25-15-9-7-14(8-10-15)20-26-18(3,4)19(5,6)27-20/h7-10,13,24H,11-12H2,1-6H3
• InChIKey: OKOUBKBWLIHWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1,2,3-triazol-4-yl)propan-2-ol
• Synonyms: 4-{2-[4-(2-Hydroxypropan-2-yl)-1,2,3-triazol-1-yl]ethoxy}benzeneboronic acid, pinacol ester 98%

Database IDs

• MDL Number: MFCD09475862
• PubChem SID: 162040435
• PubChem CID: 44118573

CALCULATED PROPERTIES

• Acid pKa: 13.691827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2110991
• LogD (pH = 7.4): 3.2110999
• Log P: 3.2111
• Molar Refractivity: 109.0266 cm^3
• Polarizability: 39.953373 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold