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

• ChemBase ID: 802094
• Molecular Formular: C6H9BN2O4
• Molecular Mass: 183.95766
• Monoisotopic Mass: 184.06553718
• SMILES: B(O)(O)c1[nH]c(nc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc([nH]1)B(O)O
• InChI: InChI=1S/C6H9BN2O4/c1-2-13-6(10)5-8-3-4(9-5)7(11)12/h3,11-12H,2H2,1H3,(H,8,9)
• InChIKey: BCLLRVGBGDSIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 5.5363073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5476662
• LogD (pH = 7.4): -1.1869851
• Log P: -0.3102
• Molar Refractivity: 39.0627 cm^3
• Polarizability: 16.759495 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%