{4-[(3-hydroxypropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 92740
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1ccc(cc1)C(=O)NCCCO)(O)O
• Canonical SMILES: OCCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H14BNO4/c13-7-1-6-12-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,13,15-16H,1,6-7H2,(H,12,14)
• InChIKey: VDMQHVJGIAQUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-hydroxypropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(3-hydroxypropyl)carbamoyl]phenylboronic acid
• Synonyms: 4-[(3-Hydroxypropyl)carbamoyl]benzeneboronic acid 97%

Database IDs

• CAS Number: 913835-29-7
• MDL Number: MFCD08235076
• PubChem SID: 162079438
• PubChem CID: 44119848

CALCULATED PROPERTIES

• Acid pKa: 8.598325
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.15394452
• LogD (pH = 7.4): -0.18013169
• Log P: -0.1536
• Molar Refractivity: 55.7363 cm^3
• Polarizability: 22.543179 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C

Safety Information

• Storage Warning: Irritant/Keep Cold