4-(1,3,2-dioxaborinan-2-yl)-N-methylbenzamide

• ChemBase ID: 75612
• Molecular Formular: C11H14BNO3
• Molecular Mass: 219.04476
• Monoisotopic Mass: 219.10667371
• SMILES: B1(c2ccc(cc2)C(=O)NC)OCCCO1
• Canonical SMILES: CNC(=O)c1ccc(cc1)B1OCCCO1
• InChI: InChI=1S/C11H14BNO3/c1-13-11(14)9-3-5-10(6-4-9)12-15-7-2-8-16-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: OSPLZNVCQGLLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,2-dioxaborinan-2-yl)-N-methylbenzamide
• IUPAC Traditional name: 4-(1,3,2-dioxaborinan-2-yl)-N-methylbenzamide
• Synonyms: 4-(1,3,2-Dioxaborinan-2-yl)-N-methylbenzamide; 4-(Methylcarbamoyl)benzeneboronic acid, propanediol cyclic ester; 4-(1,3,2-Dioxaborinan-2-yl)-N-methylbenzamide

Database IDs

• CAS Number: 957120-71-7
• MDL Number: MFCD09801045
• PubChem SID: 162040530
• PubChem CID: 44118597

CALCULATED PROPERTIES

• Acid pKa: 14.232492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8674998
• LogD (pH = 7.4): 1.8675
• Log P: 1.8675
• Molar Refractivity: 56.4396 cm^3
• Polarizability: 23.152561 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%