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

• ChemBase ID: 88403
• Molecular Formular: C13H20BNO2
• Molecular Mass: 233.1144
• Monoisotopic Mass: 233.15870929
• SMILES: Nc1c(cc(cc1)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)N
• InChI: InChI=1S/C13H20BNO2/c1-9-6-7-11(15)10(8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
• InChIKey: LOOBNTHIWCHTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 4-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 4-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 2-Amino-5-methylbenzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 948592-80-1
• PubChem SID: 162075361
• PubChem CID: 17750208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5815394
• LogD (pH = 7.4): 3.584364
• Log P: 3.5844
• Molar Refractivity: 65.4547 cm^3
• Polarizability: 26.909473 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon