{4-[(2-hydroxyethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87720
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1ccc(cc1)C(=O)NCCO)(O)O
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H12BNO4/c12-6-5-11-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,12,14-15H,5-6H2,(H,11,13)
• InChIKey: UEHHULJBSYEFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-hydroxyethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(2-Hydroxyethylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 850593-04-3
• MDL Number: MFCD06659848
• PubChem SID: 162074760
• PubChem CID: 44119359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.20604466
• LogD (pH = 7.4): -0.232252
• Log P: -0.2057
• Molar Refractivity: 50.8709 cm^3
• Polarizability: 20.712296 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.597981

PROPERTIES

Physical Property

• Melting Point: 228-230°C

Safety Information

• Storage Warning: Irritant/Keep Cold