3-phenylazetidine

• ChemBase ID: 176517
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: c1cccc(c1)C1CNC1
• Canonical SMILES: N1CC(C1)c1ccccc1
• InChI: InChI=1S/C9H11N/c1-2-4-8(5-3-1)9-6-10-7-9/h1-5,9-10H,6-7H2
• InChIKey: XOZGEXKQMVAILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylazetidine
• IUPAC Traditional name: 3-phenylazetidine
• Synonyms: 3-Phenylazetidine

Database IDs

• CAS Number: 4363-13-7
• PubChem SID: 164232427
• PubChem CID: 28901586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9124712
• LogD (pH = 7.4): -1.24305
• Log P: 1.3086839
• Molar Refractivity: 42.1012 cm^3
• Polarizability: 16.616434 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319525

3-Phenylazetidine is a 3-substituted azetidine which shows analgesics and sympathomimetics effects.

REFERENCES

• Barlow, R.B., et al.: Br. J. Pharmacol., 18, 510 (1962)
• Bowman, R.E., J. Med. Chem., 16, 1177 (1962)