5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 63369
• Molecular Formular: C13H17BN4O2
• Molecular Mass: 272.11068
• Monoisotopic Mass: 272.1444562
• SMILES: O1B(c2ccc(c3[nH]nnn3)cc2)OC(C)(C)C1(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-7-5-9(6-8-10)11-15-17-18-16-11/h5-8H,1-4H3,(H,15,16,17,18)
• InChIKey: ONAVJWUKLJDJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole; 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,2,3,4-tetrazole; 5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-1,2,3,4-tetrazole
• Synonyms: 4-(1H-Tetrazol-5-yl)benzene-1-boronic acid pinacol ester; 5-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-tetrazole; 4-(2H-Tetrazol-5-yl)benzeneboronic acid pinacol ester

Database IDs

• CAS Number: 775351-40-1
• MDL Number: MFCD17214381; MFCD12761127
• PubChem SID: 162029108
• PubChem CID: 45785702

CALCULATED PROPERTIES

• Acid pKa: 7.3734903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.235068
• LogD (pH = 7.4): 3.9372778
• Log P: 4.2407
• Molar Refractivity: 83.0753 cm^3
• Polarizability: 29.332338 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%