methyl 2-(aminomethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 796733
• Molecular Formular: C15H22BNO4
• Molecular Mass: 291.15048
• Monoisotopic Mass: 291.16418859
• SMILES: c1(C(=O)OC)c(c(ccc1)B1OC(C(O1)(C)C)(C)C)CN
• Canonical SMILES: COC(=O)c1cccc(c1CN)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)12-8-6-7-10(11(12)9-17)13(18)19-5/h6-8H,9,17H2,1-5H3
• InChIKey: HJJBSLWXNZXUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-(aminomethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 2-(aMinoMethyl)-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1333319-47-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.023766553
• LogD (pH = 7.4): 1.6188371
• Log P: 3.1652
• Molar Refractivity: 76.2118 cm^3
• Polarizability: 31.782003 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%