5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 801285
• Molecular Formular: C17H22BClN2O2
• Molecular Mass: 332.63278
• Monoisotopic Mass: 332.14628603
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ncc1Cl)n1c(ccc1C)C
• Canonical SMILES: Clc1cnc(cc1B1OC(C(O1)(C)C)(C)C)n1c(C)ccc1C
• InChI: InChI=1S/C17H22BClN2O2/c1-11-7-8-12(2)21(11)15-9-13(14(19)10-20-15)18-22-16(3,4)17(5,6)23-18/h7-10H,1-6H3
• InChIKey: UWMGOEBUVSKMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 5-chloro-2-(2,5-dimethylpyrrol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-(2,5-DIMETHYLPYRROL-1-YL)-5-CHLOROPYRIDINE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1222522-40-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.769099
• LogD (pH = 7.4): 4.7691
• Log P: 4.7691
• Molar Refractivity: 98.7263 cm^3
• Polarizability: 35.82328 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%