[2-(ethoxycarbonyl)-1-methyl-1H-imidazol-5-yl]boronic acid

• ChemBase ID: 803368
• Molecular Formular: C7H11BN2O4
• Molecular Mass: 197.98424
• Monoisotopic Mass: 198.08118724
• SMILES: B(O)(O)c1n(c(nc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ncc(n1C)B(O)O
• InChI: InChI=1S/C7H11BN2O4/c1-3-14-7(11)6-9-4-5(8(12)13)10(6)2/h4,12-13H,3H2,1-2H3
• InChIKey: SEKZSBVAAXWUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethoxycarbonyl)-1-methyl-1H-imidazol-5-yl]boronic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-3-methylimidazol-4-ylboronic acid
• Synonyms: [2-(ETHOXYCARBONYL)-1-METHYL-1H-IMIDAZOL-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.4055605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0643506
• LogD (pH = 7.4): -0.1043789
• Log P: -0.0637
• Molar Refractivity: 43.9594 cm^3
• Polarizability: 18.502243 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%