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

• ChemBase ID: 813512
• Molecular Formular: C13H20BNO2
• Molecular Mass: 233.1144
• Monoisotopic Mass: 233.15870929
• SMILES: C(N)c1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: NCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,9,15H2,1-4H3
• InChIKey: XCHQBFQWVQIKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
• Synonyms: (3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)METHANAMINE

Database IDs

• CAS Number: 380430-65-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27307886
• LogD (pH = 7.4): 1.1108836
• Log P: 3.0176
• Molar Refractivity: 64.1865 cm^3
• Polarizability: 27.377945 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%