1-(diphenylmethyl)azetidin-3-yl methanesulfonate

• ChemBase ID: 54948
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: N1(CC(C1)OS(=O)(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
• InChIKey: MSVZMUILYMLJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidin-3-yl methanesulfonate
• IUPAC Traditional name: 1-(diphenylmethyl)azetidin-3-yl methanesulfonate
• Synonyms: 1-Diphenylmethyl-3-azetidinyl Methanethiosulfonate; 1-(Diphenylmethyl)-3-(mesyloxy)azetidine; 1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine; 1-Benzhydryl-3-methanesulfonatoazetidine; 1-Benzhydryl-3-methanesulfonyloxy azetidine; 1-Benzhydrylazetidin-3-yl methanesulfonate

Database IDs

• CAS Number: 33301-41-6
• MDL Number: MFCD00159216
• PubChem SID: 162059711
• PubChem CID: 2758716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4345968
• LogD (pH = 7.4): 2.8250384
• Log P: 2.833187
• Molar Refractivity: 85.6295 cm^3
• Polarizability: 34.7844 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - B196875

A proline analog and proline formation inhibitor.

REFERENCES

• Sheers, M., et al.: Int. J. Parasitology, 12, 47 (1982)