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

• ChemBase ID: 91497
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: O1CCN(CC1)Cc1c(cccc1)B(O)O
• Canonical SMILES: OB(c1ccccc1CN1CCOCC1)O
• InChI: InChI=1S/C11H16BNO3/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13/h1-4,14-15H,5-9H2
• InChIKey: DFBBOZSTIQMBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-ylmethyl)phenyl]boronic acid; {2-[(morpholin-4-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)phenylboronic acid
• Synonyms: 2-(Morpholin-4-ylmethyl)benzeneboronic acid; [2-(morpholin-4-ylmethyl)phenyl]boronic acid; 2-(MORPHOLINOMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 223433-45-2
• MDL Number: MFCD01319041
• PubChem SID: 162078196
• PubChem CID: 11736160

CALCULATED PROPERTIES

• Acid pKa: 8.661618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64164793
• LogD (pH = 7.4): 1.147427
• Log P: 1.1841
• Molar Refractivity: 58.2207 cm^3
• Polarizability: 24.225836 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%