3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}pyridine

• ChemBase ID: 296788
• Molecular Formular: C15H20BN3O2
• Molecular Mass: 285.1492
• Monoisotopic Mass: 285.1648573
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)Cc1cccnc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)Cc1cccnc1
• InChI: InChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)13-9-18-19(11-13)10-12-6-5-7-17-8-12/h5-9,11H,10H2,1-4H3
• InChIKey: LVLQAPQDEZOFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl}pyridine
• Synonyms: 3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-ylmethyl]pyridine; 1-(3-Pyridylmethyl)-1H-pyrazole-4-boronic acid pinacol ester; 1-(3-吡啶甲基)-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 864754-21-2
• MDL Number: MFCD08706029
• PubChem SID: 180682319
• PubChem CID: 17999185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4936836
• LogD (pH = 7.4): 2.636749
• Log P: 2.639
• Molar Refractivity: 87.0722 cm^3
• Polarizability: 31.27 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C

Safety Information

• TSCA Listed: 否