N-[2-(dimethylamino)ethyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 71315
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)NCCN(C)C)ccc1
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-8-13(12-14)15(21)19-10-11-20(5)6/h7-9,12H,10-11H2,1-6H3,(H,19,21)
• InChIKey: KQUHTIHQDGBEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-[2-(N',N'-Dimethylamino)ethyl]benzamide-3-boronic acid, pinacol ester; N-(2-DIMETHYLAMINOETHYL)-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE

Database IDs

• CAS Number: 840521-76-8
• MDL Number: MFCD05865086
• PubChem SID: 162036905
• PubChem CID: 2758502

CALCULATED PROPERTIES

• Acid pKa: 14.480954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16964062
• LogD (pH = 7.4): 1.6369832
• Log P: 2.7771
• Molar Refractivity: 87.7073 cm^3
• Polarizability: 35.721806 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%