1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 63488
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: n1(C)nc(C)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: Cc1nn(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
• InChIKey: WZHOBXRNVCZJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,3-Dimethyl-1H-pyrazole-5-boronic acid, pinacol ester; 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 847818-79-5
• MDL Number: MFCD05664574
• PubChem SID: 162029227
• PubChem CID: 4912748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2875023
• LogD (pH = 7.4): 2.2875988
• Log P: 2.2876
• Molar Refractivity: 68.4613 cm^3
• Polarizability: 24.339272 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%