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

• ChemBase ID: 143421
• Molecular Formular: C14H23BN2O2
• Molecular Mass: 262.15562
• Monoisotopic Mass: 262.18525839
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)C1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCCC1
• InChI: InChI=1S/C14H23BN2O2/c1-13(2)14(3,4)19-15(18-13)11-9-16-17(10-11)12-7-5-6-8-12/h9-10,12H,5-8H2,1-4H3
• InChIKey: OCBNABJVDPSMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Cyclopentyl-1H-pyrazole-4-boronic acid pinacol ester; 1-环戊基-4-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)-1H-吡唑; 1-环戊基-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 1233526-60-7
• MDL Number: MFCD13176540
• PubChem SID: 162237641
• PubChem CID: 56776730

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.3630702
• LogD (pH = 7.4): 3.3630996
• Log P: 3.3631
• Molar Refractivity: 81.0297 cm^3
• Polarizability: 29.212921 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 40-44 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H23BN2O2

DETAILS

Sigma Aldrich - 723584

Packaging
1 g in glass bottle
250 mg in glass bottle