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

• ChemBase ID: 88940
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: O1C(C(OB1c1c([nH]nc1)C)(C)C)(C)C
• Canonical SMILES: Cc1[nH]ncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13)
• InChIKey: MSJAEFFWTBMIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole; 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• Synonyms: 5-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 5-Methyl-1H-pyrazole-4-boronic acid, pinacol ester 96%; 3-Methylpyrazole-4-boronic acid, pinacol ester; 3-Methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole; 3-Methyl-1H-pyrazole-4-boronic acid pinacol ester; 3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3-甲基-4-(4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷-2-基)-1H-吡唑; 3-甲基-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 936250-20-3
• MDL Number: MFCD08690235
• PubChem SID: 162075829
• PubChem CID: 17750270

CALCULATED PROPERTIES

• Acid pKa: 10.392188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3979897
• LogD (pH = 7.4): 2.3979566
• Log P: 2.3984
• Molar Refractivity: 53.992 cm^3
• Polarizability: 22.579262 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-134 °C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H17BN2O2

DETAILS

Sigma Aldrich - 706078

Packaging
1 g in glass bottle
250 mg in glass bottle