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

• ChemBase ID: 238084
• Molecular Formular: C13H20BNO4
• Molecular Mass: 265.1132
• Monoisotopic Mass: 265.14853853
• SMILES: B(c1cc(c(cc1)OCCN1CCOCC1)C)(O)O
• Canonical SMILES: Cc1cc(ccc1OCCN1CCOCC1)B(O)O
• InChI: InChI=1S/C13H20BNO4/c1-11-10-12(14(16)17)2-3-13(11)19-9-6-15-4-7-18-8-5-15/h2-3,10,16-17H,4-9H2,1H3
• InChIKey: BBDSLNZICSZQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-methyl-4-[2-(morpholin-4-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-methyl-4-[2-(morpholin-4-yl)ethoxy]phenylboronic acid
• Synonyms: {3-methyl-4-[2-(morpholin-4-yl)ethoxy]phenyl}boranediol

Database IDs

• MDL Number: MFCD18933130
• PubChem SID: 164293994
• PubChem CID: 63214305

CALCULATED PROPERTIES

• Acid pKa: 8.899418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46808672
• LogD (pH = 7.4): 1.4280125
• Log P: 1.4908
• Molar Refractivity: 69.2015 cm^3
• Polarizability: 28.518353 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%