2-[2-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 300068
• Molecular Formular: C13H18BN3O2
• Molecular Mass: 259.11192
• Monoisotopic Mass: 259.14920723
• SMILES: CC1(C)OB(OC1(C)C)c1c(cccc1)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)11-8-6-5-7-10(11)9-16-17-15/h5-8H,9H2,1-4H3
• InChIKey: DWSJHXRRSHEEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[2-(Azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(Azidomethyl)benzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1223598-41-1
• MDL Number: MFCD22124732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.787
• LogD (pH = 7.4): 3.787
• Log P: 3.8471
• Molar Refractivity: 68.8215 cm^3
• Polarizability: 28.092352 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%