1-(diphenylmethyl)azetidin-3-one

• ChemBase ID: 52751
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: C1(=O)CN(C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2
• InChIKey: AVUDXLOVIBJFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidin-3-one
• IUPAC Traditional name: 1-(diphenylmethyl)azetidin-3-one
• Synonyms: 1-(1,1-Diphenylmethyl)azetidin-3-one; 1-(Diphenylmethyl)-3-azetidinone; 1-(1,1-Diphenylmethyl)azetidin-3-one; 1-[Bis(phenyl)methyl]azetidin-3-one; N-Benzhydrylazetidin-3-one; N-Diphenylmethylazetidin-3-one; 1-Benzhydrylazetidin-3-one; 1-Benzhydrylazetidin-3-one; 1-(Diphenylmethyl)azetidin-3-one 95%

Database IDs

• CAS Number: 40320-60-3
• MDL Number: MFCD00964539
• PubChem SID: 162057514
• PubChem CID: 3735558

CALCULATED PROPERTIES

• Acid pKa: 18.819056
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2074068
• LogD (pH = 7.4): 3.2078154
• Log P: 3.2078207
• Molar Refractivity: 71.9601 cm^3
• Polarizability: 28.192324 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - B194860

Used in the synthesis of azetidine derivatives as novel γ-aminobutyric acid uptake inhibitors.

REFERENCES

• Lloyd, K., et al.: Med. Biol., 65, 159 (1987)
• Christiansen, B., et al.: J.Biol. Chem., 282, 19331 (1987)