4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine hydrochloride

• ChemBase ID: 811924
• Molecular Formular: C17H27BClNO3
• Molecular Mass: 339.66518
• Monoisotopic Mass: 339.17725181
• SMILES: Cl.CC1(C)OB(OC1(C)C)c1cc(ccc1)CN1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCOCC1.Cl
• InChI: InChI=1S/C17H26BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19;/h5-7,12H,8-11,13H2,1-4H3;1H
• InChIKey: SESGBRITCBGLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine hydrochloride
• IUPAC Traditional name: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine hydrochloride
• Synonyms: 3-(4-MORPHOLINOMETHYL)PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 1073371-76-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6388881
• LogD (pH = 7.4): 3.4161417
• Log P: 3.4447
• Molar Refractivity: 83.3303 cm^3
• Polarizability: 34.69633 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%