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

• ChemBase ID: 298486
• Molecular Formular: C15H17BClNO2
• Molecular Mass: 289.56498
• Monoisotopic Mass: 289.10408687
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c(ccn2)Cl
• Canonical SMILES: Clc1ccnc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)10-5-6-13-11(9-10)12(17)7-8-18-13/h5-9H,1-4H3
• InChIKey: ANPKKHFSNJKOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• IUPAC Traditional name: 4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• Synonyms: 4-Chloroquinoline-6-boronic acid pinacol ester; 4-氯喹啉-6-硼酸频哪酯

Database IDs

• MDL Number: MFCD16987803
• PubChem SID: 180684017
• PubChem CID: 53363436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5067315
• LogD (pH = 7.4): 4.5077868
• Log P: 4.5078
• Molar Refractivity: 74.4392 cm^3
• Polarizability: 32.500683 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%