3-(cyclopropylmethoxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 796773
• Molecular Formular: C15H22BNO3
• Molecular Mass: 275.15108
• Monoisotopic Mass: 275.16927397
• SMILES: n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)OCC1CC1
• InChI: InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-13(9-17-8-12)18-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: LXCFJDKJEXFYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethoxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-(cyclopropylmethoxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-(CyclopropylMethoxy)-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1257553-87-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0418186
• LogD (pH = 7.4): 3.045651
• Log P: 3.0457
• Molar Refractivity: 71.9614 cm^3
• Polarizability: 30.416348 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%