2,2-dibenzyl-5-hydroxy-1,2-oxazolidin-2-ium chloride

• ChemBase ID: 243515
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: [N+]1(OC(CC1)O)(Cc1ccccc1)Cc1ccccc1.[Cl-]
• Canonical SMILES: OC1CC[N+](O1)(Cc1ccccc1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C17H20NO2.ClH/c19-17-11-12-18(20-17,13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10,17,19H,11-14H2;1H/q+1;/p-1
• InChIKey: PSDNFZHVEGJIRI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibenzyl-5-hydroxy-1,2-oxazolidin-2-ium chloride
• IUPAC Traditional name: 2,2-dibenzyl-5-hydroxy-1,2-oxazolidin-2-ium chloride
• Synonyms: 2,2-dibenzyl-5-hydroxy-1,2-oxazolidin-2-ium chloride

Database IDs

• MDL Number: MFCD00413608
• PubChem SID: 164299425
• PubChem CID: 15357016

CALCULATED PROPERTIES

• Acid pKa: 10.568412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.347126
• LogD (pH = 7.4): 0.35261256
• Log P: 0.34705555
• Molar Refractivity: 80.3749 cm^3
• Polarizability: 31.16749 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.855

Product Information

• Purity: 95%