[3-(morpholin-4-yl)phenyl]boronic acid hydrochloride

• ChemBase ID: 813297
• Molecular Formular: C10H15BClNO3
• Molecular Mass: 243.495
• Monoisotopic Mass: 243.08335143
• SMILES: Cl.B(O)(O)c1cc(ccc1)N1CCOCC1
• Canonical SMILES: OB(c1cccc(c1)N1CCOCC1)O.Cl
• InChI: InChI=1S/C10H14BNO3.ClH/c13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12;/h1-3,8,13-14H,4-7H2;1H
• InChIKey: XYNTWIZVTNRUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-yl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(morpholin-4-yl)phenylboronic acid hydrochloride
• Synonyms: 3-MORPHOLINOPHENYLBORONIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 863248-20-8

CALCULATED PROPERTIES

• Acid pKa: 8.777331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5613699
• LogD (pH = 7.4): 1.5438511
• Log P: 1.5616
• Molar Refractivity: 54.1066 cm^3
• Polarizability: 22.006014 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%