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

• ChemBase ID: 76502
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1cc(ccc1)C(=O)N(C)OC)(O)O
• Canonical SMILES: CON(C(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H12BNO4/c1-11(15-2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,1-2H3
• InChIKey: IYZAWDLXZOCCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[methoxy(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[methoxy(methyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(N,O-Dimethylhydroxylaminocarbonyl)benzeneboronic acid; 3-(N,O-DIMETHYLHYDROXYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 723281-57-0
• MDL Number: MFCD04115699
• PubChem SID: 162041406
• PubChem CID: 3856172

CALCULATED PROPERTIES

• Acid pKa: 8.596188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.054754
• LogD (pH = 7.4): 1.0284419
• Log P: 1.0551
• Molar Refractivity: 50.8255 cm^3
• Polarizability: 20.778742 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%