3-methoxyazetidine

• ChemBase ID: 70969
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: N1CC(C1)OC
• Canonical SMILES: COC1CNC1
• InChI: InChI=1S/C4H9NO/c1-6-4-2-5-3-4/h4-5H,2-3H2,1H3
• InChIKey: AVPAYFOQPGPSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyazetidine
• IUPAC Traditional name: 3-methoxyazetidine
• Synonyms: 3-Methoxyazetidine; 3-Methoxy-azetidine

Database IDs

• CAS Number: 110925-17-2
• PubChem SID: 162036677
• PubChem CID: 13401996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3075266
• LogD (pH = 7.4): -1.7357757
• Log P: -0.35161185
• Molar Refractivity: 23.4381 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%