3-[(oxolan-2-ylmethoxy)methyl]azetidine

• ChemBase ID: 50397
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1CC(C1)COCC1OCCC1
• Canonical SMILES: N1CC(C1)COCC1CCCO1
• InChI: InChI=1S/C9H17NO2/c1-2-9(12-3-1)7-11-6-8-4-10-5-8/h8-10H,1-7H2
• InChIKey: FWTQTTTURFNXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethoxy)methyl]azetidine
• IUPAC Traditional name: 3-[(oxolan-2-ylmethoxy)methyl]azetidine
• Synonyms: 3-[(Tetrahydro-2-furanylmethoxy)methyl]azetidine

Database IDs

• MDL Number: MFCD13562977
• PubChem SID: 162055160
• PubChem CID: 53409477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1699338
• LogD (pH = 7.4): -2.6963816
• Log P: 0.06099595
• Molar Refractivity: 46.58 cm^3
• Polarizability: 18.76417 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