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

• ChemBase ID: 87945
• Molecular Formular: C11H16BNO4
• Molecular Mass: 237.06004
• Monoisotopic Mass: 237.1172384
• SMILES: B(c1ccc(cc1)C(=O)NCCCOC)(O)O
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H16BNO4/c1-17-8-2-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,2,7-8H2,1H3,(H,13,14)
• InChIKey: XYVBRVOOLKNOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-methoxypropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(3-methoxypropyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(3-Methoxypropylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-85-5
• MDL Number: MFCD09027225
• PubChem SID: 162074985
• PubChem CID: 44119168

CALCULATED PROPERTIES

• Acid pKa: 8.598325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.42435548
• LogD (pH = 7.4): 0.3981683
• Log P: 0.4247
• Molar Refractivity: 60.4875 cm^3
• Polarizability: 24.446524 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant