3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine

• ChemBase ID: 814654
• Molecular Formular: C14H17BN2O2
• Molecular Mass: 256.10798
• Monoisotopic Mass: 256.13830819
• SMILES: c1(cnc2ncccc2c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)cccn2
• InChI: InChI=1S/C14H17BN2O2/c1-13(2)14(3,4)19-15(18-13)11-8-10-6-5-7-16-12(10)17-9-11/h5-9H,1-4H3
• InChIKey: OEDLJVLIVKMVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine
• Synonyms: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine

Database IDs

• CAS Number: 1036379-05-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1441977
• LogD (pH = 7.4): 3.1442
• Log P: 3.1442
• Molar Refractivity: 69.0503 cm^3
• Polarizability: 29.05699 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%