3-(3-methoxyphenoxy)azetidine

• ChemBase ID: 46031
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1CC(Oc2cc(OC)ccc2)C1
• Canonical SMILES: COc1cccc(c1)OC1CNC1
• InChI: InChI=1S/C10H13NO2/c1-12-8-3-2-4-9(5-8)13-10-6-11-7-10/h2-5,10-11H,6-7H2,1H3
• InChIKey: QRHBRUDGTZWRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxy)azetidine
• IUPAC Traditional name: 3-(3-methoxyphenoxy)azetidine
• Synonyms: 3-(3-Methoxyphenoxy)azetidine

Database IDs

• CAS Number: 954220-79-2
• MDL Number: MFCD09756542
• PubChem SID: 162050794
• PubChem CID: 22309141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6623348
• LogD (pH = 7.4): -0.008644667
• Log P: 1.181742
• Molar Refractivity: 49.41 cm^3
• Polarizability: 19.842077 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false