3-chloro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase ID: 800715
• Molecular Formular: C12H17BClNO2
• Molecular Mass: 253.53288
• Monoisotopic Mass: 253.10408687
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cncc(c1)Cl
• Canonical SMILES: Clc1cncc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)6-9-5-10(14)8-15-7-9/h5,7-8H,6H2,1-4H3
• InChIKey: MAHFJWZXQFOIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC Traditional name: 3-chloro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• Synonyms: 2-(5-CHLOROPYRIDIN-3-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0604217
• LogD (pH = 7.4): 3.0621777
• Log P: 3.0622
• Molar Refractivity: 63.362 cm^3
• Polarizability: 26.843567 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%