N-[3-(dimethylamino)propyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 71318
• Molecular Formular: C18H29BN2O3
• Molecular Mass: 332.24546
• Monoisotopic Mass: 332.2271232
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-8-14(9-11-15)16(22)20-12-7-13-21(5)6/h8-11H,7,12-13H2,1-6H3,(H,20,22)
• InChIKey: KDABIGMFEYWURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 832114-10-0
• MDL Number: MFCD05864306
• PubChem SID: 162036908
• PubChem CID: 2758518

CALCULATED PROPERTIES

• Acid pKa: 14.317745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67959654
• LogD (pH = 7.4): 0.9310074
• Log P: 2.8292
• Molar Refractivity: 92.5727 cm^3
• Polarizability: 37.565 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%