[3-(dimethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 10553
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: C(=O)(c1cc(ccc1)B(O)O)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,1-2H3
• InChIKey: DCXXIDMHTQDSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(dimethylcarbamoyl)phenylboronic acid
• Synonyms: 3-(Dimethylaminocarbonyl)benzeneboronic acid; N,N-Dimethyl 3-boronobenzamide; 3-(Dimethylcarbamoyl)benzeneboronic acid; (3-(Dimethylcarbamoyl)phenyl)boronic acid; 3-(DIMETHYLCARBAMOYL)PHENYLBORONIC ACID; N,N-Dimethylbenzamide-3-boronic acid

Database IDs

• CAS Number: 373384-14-6
• MDL Number: MFCD03412066
• PubChem SID: 160973860
• PubChem CID: 2773392

CALCULATED PROPERTIES

• Acid pKa: 8.608148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7835633
• LogD (pH = 7.4): 0.7579448
• Log P: 0.7839
• Molar Refractivity: 49.4753 cm^3
• Polarizability: 20.05731 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%