4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

• ChemBase ID: 101195
• Molecular Formular: C16H24BNO3
• Molecular Mass: 289.17766
• Monoisotopic Mass: 289.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-6-5-7-14(12-13)18-8-10-19-11-9-18/h5-7,12H,8-11H2,1-4H3
• InChIKey: NCJDKFFODGZRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• IUPAC Traditional name: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• Synonyms: 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

Database IDs

• CAS Number: 852227-95-3
• MDL Number: MFCD03412097
• PubChem SID: 162087041
• PubChem CID: 4192663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8221982
• LogD (pH = 7.4): 3.8222
• Log P: 3.8222
• Molar Refractivity: 79.2162 cm^3
• Polarizability: 32.466885 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%; 95+%; 98%