3-(propan-2-yloxy)azetidine

• ChemBase ID: 799398
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1(CNC1)OC(C)C
• Canonical SMILES: CC(OC1CNC1)C
• InChI: InChI=1S/C6H13NO/c1-5(2)8-6-3-7-4-6/h5-7H,3-4H2,1-2H3
• InChIKey: QQOPXZDLCMWTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)azetidine
• IUPAC Traditional name: 3-isopropoxyazetidine
• Synonyms: 3-Isopropoxy-azetidine

Database IDs

• CAS Number: 871791-79-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.53296
• LogD (pH = 7.4): -0.9600745
• Log P: 0.42177114
• Molar Refractivity: 32.6055 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%