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

• ChemBase ID: 115210
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: B(c1ccc(cc1)OCCN1CCOCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCN1CCOCC1)O
• InChI: InChI=1S/C12H18BNO4/c15-13(16)11-1-3-12(4-2-11)18-10-7-14-5-8-17-9-6-14/h1-4,15-16H,5-10H2
• InChIKey: RCUWZKVTDDDVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743124
• PubChem SID: 162100774
• PubChem CID: 43145297

CALCULATED PROPERTIES

• Acid pKa: 8.8801565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.052406184
• LogD (pH = 7.4): 0.95352226
• Log P: 1.0236
• Molar Refractivity: 64.1603 cm^3
• Polarizability: 26.755089 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.32

Product Information

• Purity: 95+%