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

• ChemBase ID: 90580
• Molecular Formular: C11H16BNO4
• Molecular Mass: 237.06004
• Monoisotopic Mass: 237.1172384
• SMILES: B(c1cc(ccc1)C(=O)NCCCOC)(O)O
• Canonical SMILES: COCCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C11H16BNO4/c1-17-7-3-6-13-11(14)9-4-2-5-10(8-9)12(15)16/h2,4-5,8,15-16H,3,6-7H2,1H3,(H,13,14)
• InChIKey: MICYHWLTBQBPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxypropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-methoxypropyl)carbamoyl]phenylboronic acid
• Synonyms: N-(3-Methoxypropyl) 3-boronobenzamide; 3-[(3-Methoxypropyl)carbamoyl]benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09258755
• PubChem SID: 162077376
• PubChem CID: 44119660

CALCULATED PROPERTIES

• Acid pKa: 8.609137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.42436382
• LogD (pH = 7.4): 0.3988022
• Log P: 0.4247
• Molar Refractivity: 60.4875 cm^3
• Polarizability: 24.445734 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant