tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

• ChemBase ID: 77971
• Molecular Formular: C16H27BN2O4
• Molecular Mass: 322.20758
• Monoisotopic Mass: 322.20638775
• SMILES: n1(C(=O)OC(C)(C)C)c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C)C
• Canonical SMILES: Cc1nn(c(c1B1OC(C(O1)(C)C)(C)C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3
• InChIKey: GNLNGVZPEKSDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• Synonyms: tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate; 1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, N1-BOC protected; 1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester; 1-Boc-3,5-二甲基吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-70-7
• MDL Number: MFCD09027070
• PubChem SID: 24885778; 162042810
• PubChem CID: 16218387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3974993
• LogD (pH = 7.4): 3.3975
• Log P: 3.3975
• Molar Refractivity: 83.8412 cm^3
• Polarizability: 34.313805 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °C; 109-113°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H27BN2O4

DETAILS

Sigma Aldrich - 683779

Packaging
1 g in glass bottle
250 mg in glass bottle