3-propoxyazetidine

• ChemBase ID: 45970
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(C1)OCCC
• Canonical SMILES: CCCOC1CNC1
• InChI: InChI=1S/C6H13NO/c1-2-3-8-6-4-7-5-6/h6-7H,2-5H2,1H3
• InChIKey: QTINDJCUYRJBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxyazetidine
• IUPAC Traditional name: 3-propoxyazetidine
• Synonyms: 3-Azetidinyl propyl ether; 3-propoxyazetidine

Database IDs

• CAS Number: 897086-92-9
• MDL Number: MFCD09701258
• PubChem SID: 162050733
• PubChem CID: 53404043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.427597
• LogD (pH = 7.4): -0.85527074
• Log P: 0.5277185
• Molar Refractivity: 32.7107 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%