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

• ChemBase ID: 290350
• Molecular Formular: C19H28BN3O4
• Molecular Mass: 373.25432
• Monoisotopic Mass: 373.21728679
• SMILES: Oc1c(C(C)C)n(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nn1
• Canonical SMILES: CC(c1c(O)nnn1CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C19H28BN3O4/c1-13(2)16-17(24)21-22-23(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: DLCGSWBNPOKAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazol-4-ol
• IUPAC Traditional name: 5-isopropyl-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1,2,3-triazol-4-ol
• Synonyms: 5-Isopropyl-1-(2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)-1H-1,2,3-triazol-4-ol

Database IDs

• CAS Number: 957035-00-6
• PubChem SID: 180675881
• PubChem CID: 66570719

CALCULATED PROPERTIES

• Acid pKa: 7.3605623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4504313
• LogD (pH = 7.4): 4.1564484
• Log P: 4.4561
• Molar Refractivity: 109.9654 cm^3
• Polarizability: 39.872555 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%