{3-[(2-hydroxyethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 90150
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1cc(ccc1)C(=O)NCCO)(O)O
• Canonical SMILES: OCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H12BNO4/c12-5-4-11-9(13)7-2-1-3-8(6-7)10(14)15/h1-3,6,12,14-15H,4-5H2,(H,11,13)
• InChIKey: HVVLWQCKVRJBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-hydroxyethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)carbamoyl]phenylboronic acid
• Synonyms: 3-[(2-Hydroxyethyl)carbamoyl]benzeneboronic acid; (3-((2-Hydroxyethyl)carbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 955422-14-7
• MDL Number: MFCD09878355
• PubChem SID: 162104726
• PubChem CID: 44119593

CALCULATED PROPERTIES

• Acid pKa: 8.609065
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.20603603
• LogD (pH = 7.4): -0.23160197
• Log P: -0.2057
• Molar Refractivity: 50.8709 cm^3
• Polarizability: 20.711515 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%