5-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 810238
• Molecular Formular: C13H20BNO2
• Molecular Mass: 233.1144
• Monoisotopic Mass: 233.15870929
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO2/c1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
• InChIKey: PEXRISJTWBBZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 5-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2-AMINO-4-METHYLPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 863578-36-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5824015
• LogD (pH = 7.4): 3.5843747
• Log P: 3.5844
• Molar Refractivity: 65.4547 cm^3
• Polarizability: 26.910583 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%