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

• ChemBase ID: 71317
• Molecular Formular: C18H29BN2O3
• Molecular Mass: 332.24546
• Monoisotopic Mass: 332.2271232
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)NCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-10-7-9-14(13-15)16(22)20-11-8-12-21(5)6/h7,9-10,13H,8,11-12H2,1-6H3,(H,20,22)
• InChIKey: VWYIKCSVDFBBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936250-16-7
• MDL Number: MFCD05865085
• PubChem SID: 162036907
• PubChem CID: 2769538

CALCULATED PROPERTIES

• Acid pKa: 14.497994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6795966
• LogD (pH = 7.4): 0.9310073
• Log P: 2.8292
• Molar Refractivity: 92.5727 cm^3
• Polarizability: 37.564163 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: 95+%