3-(naphthalen-2-yloxy)azetidine

• ChemBase ID: 46071
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: N1CC(Oc2cc3c(cc2)cccc3)C1
• Canonical SMILES: N1CC(C1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H13NO/c1-2-4-11-7-12(6-5-10(11)3-1)15-13-8-14-9-13/h1-7,13-14H,8-9H2
• InChIKey: ZQXUEIDHHHQAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yloxy)azetidine
• IUPAC Traditional name: 3-(naphthalen-2-yloxy)azetidine
• Synonyms: 3-(2-Naphthyloxy)azetidine

Database IDs

• CAS Number: 784123-27-9
• MDL Number: MFCD13559974
• PubChem SID: 162050834
• PubChem CID: 22451478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5187909
• LogD (pH = 7.4): 1.1329083
• Log P: 2.32889
• Molar Refractivity: 59.397 cm^3
• Polarizability: 24.919716 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false