1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 74826
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: n1(Cc2ccccc2)cc(B2OC(C(O2)(C)C)(C)C)cn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
• InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, {[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}benzene; 1-Benzyl-1H-pyrazole-4-boronic acid, pinacol ester; 1-BENZYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE; 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Benzyl-4-pyrazole boronic acid pinacol ester; 1-Benzylpyrazole-4-boronic acid pinacol ester; 1-苄基-4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)-1H-吡唑; 1-苄基-4-吡唑硼酸频哪醇酯; 1-苄基吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 761446-45-1
• MDL Number: MFCD03789252
• PubChem SID: 162039744; 24882750
• PubChem CID: 2734771

CALCULATED PROPERTIES

• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.950871
• LogD (pH = 7.4): 3.9508996
• Log P: 3.9509
• Molar Refractivity: 89.2291 cm^3
• Polarizability: 32.173008 Å^3

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.); 86-91°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C16H21BN2O2

DETAILS

Sigma Aldrich - 636002

Packaging
1, 5 g in glass bottle