3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid

• ChemBase ID: 812629
• Molecular Formular: C16H22BNO5
• Molecular Mass: 319.16058
• Monoisotopic Mass: 319.15910321
• SMILES: OC(=Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CCC(=O)O
• Canonical SMILES: OC(=Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CCC(=O)O
• InChI: InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-5-7-12(8-6-11)18-13(19)9-10-14(20)21/h5-8H,9-10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: GZCXOZHMQNWRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-hydroxycarbonimidoyl}propanoic acid
• Synonyms: N-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]SUCCINAMIC ACID

Database IDs

• CAS Number: 480424-98-4

CALCULATED PROPERTIES

• Acid pKa: 3.5108068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3136272
• LogD (pH = 7.4): -1.9641379
• Log P: 4.0035
• Molar Refractivity: 82.2245 cm^3
• Polarizability: 33.04829 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%