{4-[1-(morpholin-4-yl)ethyl]phenyl}boronic acid

• ChemBase ID: 307435
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: N1(C(c2ccc(B(O)O)cc2)C)CCOCC1
• Canonical SMILES: OB(c1ccc(cc1)C(N1CCOCC1)C)O
• InChI: InChI=1S/C12H18BNO3/c1-10(14-6-8-17-9-7-14)11-2-4-12(5-3-11)13(15)16/h2-5,10,15-16H,6-9H2,1H3
• InChIKey: DFTTWASDXFJMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(morpholin-4-yl)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(morpholin-4-yl)ethyl]phenylboronic acid
• Synonyms: [4-(1-morpholin-4-ylethyl)phenyl]boronic acid; (4-[1-(4-MORPHOLINYL)ETHYL]PHENYL)BORONIC ACID

Database IDs

• CAS Number: 1226814-83-0
• MDL Number: MFCD09864341

CALCULATED PROPERTIES

• Acid pKa: 8.75577
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11895476
• LogD (pH = 7.4): 1.4423296
• Log P: 1.5972
• Molar Refractivity: 62.6395 cm^3
• Polarizability: 26.066442 Å^3
• Polar Surface Area: 52.93 Å^2

PROPERTIES

Product Information

• Purity: 98%