{4-[methoxy(methyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88085
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1ccc(cc1)C(=O)N(C)OC)(O)O
• Canonical SMILES: CON(C(=O)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C9H12BNO4/c1-11(15-2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
• InChIKey: PISDDPDFGJLSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[methoxy(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[methoxy(methyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(N,O-DIMETHYLHYDROXYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-Borono-(N-methoxy-N-methyl)benzamide; 4-[Methoxy(methyl)carbamoyl]benzeneboronic acid 97%

Database IDs

• CAS Number: 179055-26-6
• MDL Number: MFCD04115671
• PubChem SID: 162075125
• PubChem CID: 3674490

CALCULATED PROPERTIES

• Acid pKa: 8.559043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0547231
• LogD (pH = 7.4): 1.0261383
• Log P: 1.0551
• Molar Refractivity: 50.8255 cm^3
• Polarizability: 20.779587 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-124°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%