dimethyl({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl})amine

• ChemBase ID: 75906
• Molecular Formular: C17H28BNO3
• Molecular Mass: 305.22012
• Monoisotopic Mass: 305.21622416
• SMILES: O(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-8-10-15(11-9-14)20-13-7-12-19(5)6/h8-11H,7,12-13H2,1-6H3
• InChIKey: ONRJKPSMQGEPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl})amine
• IUPAC Traditional name: dimethyl({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl})amine
• Synonyms: 2-{4-[3-(dimethylamino)propoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-{4-[3-(Dimethylamino)propoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-[3-(Dimethylamino)propoxy]benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 627899-90-5
• MDL Number: MFCD09702395
• PubChem SID: 162040824
• PubChem CID: 24229609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19173878
• LogD (pH = 7.4): 1.8208742
• Log P: 3.6789
• Molar Refractivity: 85.0608 cm^3
• Polarizability: 35.416817 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%