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

• ChemBase ID: 117688
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1ccc(CN2CCOCC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CN1CCOCC1)O
• InChI: InChI=1S/C11H16BNO3/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4,14-15H,5-9H2
• InChIKey: QPFDUULIDNELSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 279262-23-6
• MDL Number: MFCD16661158
• PubChem SID: 162089863
• PubChem CID: 10998582

CALCULATED PROPERTIES

• Acid pKa: 8.753031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.028349768
• LogD (pH = 7.4): 1.0885134
• Log P: 1.1841
• Molar Refractivity: 58.2207 cm^3
• Polarizability: 24.225466 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl