N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 812401
• Molecular Formular: C14H22BNO2
• Molecular Mass: 247.14098
• Monoisotopic Mass: 247.17435935
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6/h7-10H,1-6H3
• InChIKey: DGMLJJIUOFKPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 4-(N,N-DIMETHYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 171364-78-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1626244
• LogD (pH = 7.4): 4.1647725
• Log P: 4.1648
• Molar Refractivity: 70.1417 cm^3
• Polarizability: 28.83078 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%