3-[(4-methoxyphenyl)methoxy]azetidine

• ChemBase ID: 46101
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1CC(OCc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)COC1CNC1
• InChI: InChI=1S/C11H15NO2/c1-13-10-4-2-9(3-5-10)8-14-11-6-12-7-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: YJUVUYMZTANBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methoxy]azetidine
• Synonyms: 3-((4-Methoxybenzyl)oxy)azetidine; 3-[(4-Methoxybenzyl)oxy]azetidine

Database IDs

• CAS Number: 1219980-02-5
• MDL Number: MFCD13559989
• PubChem SID: 162050864
• PubChem CID: 50998485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7394477
• LogD (pH = 7.4): -0.16647303
• Log P: 1.21519
• Molar Refractivity: 54.5139 cm^3
• Polarizability: 21.69461 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%