3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine

• ChemBase ID: 802918
• Molecular Formular: C10H15BN2O2
• Molecular Mass: 206.0493
• Monoisotopic Mass: 206.12265813
• SMILES: n1nc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnn1
• InChI: InChI=1S/C10H15BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-5-7-12-13-8/h5-7H,1-4H3
• InChIKey: JDVCSMNDMZIXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
• Synonyms: 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDAZINE

Database IDs

• CAS Number: 1197172-06-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9565952
• LogD (pH = 7.4): 1.9566
• Log P: 1.9566
• Molar Refractivity: 53.733 cm^3
• Polarizability: 22.223658 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%