2-acetamido-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 290902
• Molecular Formular: C15H20BNO5
• Molecular Mass: 305.134
• Monoisotopic Mass: 305.14345315
• SMILES: O=C(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1C(=O)O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO5/c1-9(18)17-12-8-10(6-7-11(12)13(19)20)16-21-14(2,3)15(4,5)22-16/h6-8H,1-5H3,(H,17,18)(H,19,20)
• InChIKey: BRFHFUAKKXPWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 2-acetamido-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 2-Acetamido-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Database IDs

• CAS Number: 1218789-96-8
• PubChem SID: 180676433
• PubChem CID: 53217151

CALCULATED PROPERTIES

• Acid pKa: 3.063405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9776784
• LogD (pH = 7.4): -0.2025039
• Log P: 3.3918
• Molar Refractivity: 77.8323 cm^3
• Polarizability: 31.240652 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%