{4-[2-(morpholin-4-yl)ethyl]phenyl}boronic acid

• ChemBase ID: 290455
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: OB(c1ccc(CCN2CCOCC2)cc1)O
• Canonical SMILES: OB(c1ccc(cc1)CCN1CCOCC1)O
• InChI: InChI=1S/C12H18BNO3/c15-13(16)12-3-1-11(2-4-12)5-6-14-7-9-17-10-8-14/h1-4,15-16H,5-10H2
• InChIKey: NRYDRHSRCNEXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(morpholin-4-yl)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)ethyl]phenylboronic acid
• Synonyms: (4-(2-Morpholinoethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1150114-55-8
• PubChem SID: 180675986
• PubChem CID: 45496591

CALCULATED PROPERTIES

• Acid pKa: 8.845086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21799716
• LogD (pH = 7.4): 1.2272917
• Log P: 1.3195025
• Molar Refractivity: 62.9757 cm^3
• Polarizability: 25.992903 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%