[4-(diethylcarbamoyl)-2-methoxyphenyl]boronic acid

• ChemBase ID: 87946
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: B(c1c(cc(cc1)C(=O)N(CC)CC)OC)(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)B(O)O)CC
• InChI: InChI=1S/C12H18BNO4/c1-4-14(5-2)12(15)9-6-7-10(13(16)17)11(8-9)18-3/h6-8,16-17H,4-5H2,1-3H3
• InChIKey: VKKSSTUUJZQAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(diethylcarbamoyl)-2-methoxyphenyl]boronic acid
• IUPAC Traditional name: 4-(diethylcarbamoyl)-2-methoxyphenylboronic acid
• Synonyms: N,N-Diethyl 4-borono-3-methoxybenzamide; 4-(Diethylcarbamoyl)-2-methoxybenzeneboronic acid 96%; (4-(Diethylcarbamoyl)-2-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 913835-34-4
• MDL Number: MFCD09027199
• PubChem SID: 162074986
• PubChem CID: 44119164

CALCULATED PROPERTIES

• Acid pKa: 8.272353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.215471
• LogD (pH = 7.4): 1.16179
• Log P: 1.2162
• Molar Refractivity: 65.4357 cm^3
• Polarizability: 26.267424 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%