3-(2-methoxyphenoxy)azetidine

• ChemBase ID: 46010
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CNC1
• InChI: InChI=1S/C10H13NO2/c1-12-9-4-2-3-5-10(9)13-8-6-11-7-8/h2-5,8,11H,6-7H2,1H3
• InChIKey: HRDPFVMOJROTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)azetidine
• IUPAC Traditional name: 3-(2-methoxyphenoxy)azetidine
• Synonyms: 3-(2-Methoxyphenoxy)azetidine

Database IDs

• CAS Number: 954223-14-4
• MDL Number: MFCD09861872
• PubChem SID: 162050773
• PubChem CID: 24902300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6476853
• LogD (pH = 7.4): 0.013742354
• Log P: 1.181742
• Molar Refractivity: 49.41 cm^3
• Polarizability: 19.8436 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