3-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine

• ChemBase ID: 810502
• Molecular Formular: C10H14BClN2O2
• Molecular Mass: 240.49436
• Monoisotopic Mass: 240.08368578
• SMILES: n1nc(ccc1B1OC(C(O1)(C)C)(C)C)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H14BClN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-6-8(12)14-13-7/h5-6H,1-4H3
• InChIKey: MQXMKVFUZCFQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
• Synonyms: 3-CHLORO-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDAZINE

Database IDs

• CAS Number: 1162261-98-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8453
• LogD (pH = 7.4): 2.8453
• Log P: 2.8453
• Molar Refractivity: 59.5991 cm^3
• Polarizability: 24.20634 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%