3-methyl-3-phenylazetidine

• ChemBase ID: 174314
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C1(CNC1)(c1ccccc1)C
• Canonical SMILES: CC1(CNC1)c1ccccc1
• InChI: InChI=1S/C10H13N/c1-10(7-11-8-10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
• InChIKey: YOLLUMURPUEOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenylazetidine
• IUPAC Traditional name: azetidine, 3-methyl-3-phenyl-
• Synonyms: 3-Methyl-3-phenylazetidine

Database IDs

• CAS Number: 5961-33-1
• PubChem SID: 164230224
• PubChem CID: 22249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4058592
• LogD (pH = 7.4): -0.556392
• Log P: 1.8010354
• Molar Refractivity: 46.4441 cm^3
• Polarizability: 18.462595 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326520

A chemical constituent of the essential oils of Pteroxygonum giraldii and Polygonum amplexicaule. It showed slight sympathomimetic effects in animals during pharmacology studies.

REFERENCES

• Yang, Z. et al.: Xibei Zhiwu Xuebao, 27, 1261 (2007)
• Bianchi, B. et al.: Farmaco Ed. Sci., 21, 131 (2007)