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

• ChemBase ID: 70712
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-10-17-18(11-12)13-8-6-5-7-9-13/h5-11H,1-4H3
• InChIKey: XPAJFLOIPDXRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1002334-12-4
• MDL Number: MFCD12400941
• PubChem SID: 162036425
• PubChem CID: 56965771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8559866
• LogD (pH = 7.4): 3.856
• Log P: 3.856
• Molar Refractivity: 74.0748 cm^3
• Polarizability: 31.096073 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%