[3-(morpholin-4-ylmethyl)phenyl]boronic acid

• ChemBase ID: 307370
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1cc(CN2CCOCC2)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)CN1CCOCC1)O
• InChI: InChI=1S/C11H16BNO3/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13/h1-3,8,14-15H,4-7,9H2
• InChIKey: VTSDPGUSDVMXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-ylmethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)phenylboronic acid
• Synonyms: [3-(morpholin-4-ylmethyl)phenyl]boronic acid

Database IDs

• CAS Number: 397843-58-2
• MDL Number: MFCD08060623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37113124
• LogD (pH = 7.4): 1.1352592
• Log P: 1.1841
• Molar Refractivity: 58.2207 cm^3
• Polarizability: 24.225515 Å^3
• Polar Surface Area: 52.93 Å^2