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

• ChemBase ID: 50399
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1CCC1COCC1OCCC1
• Canonical SMILES: C1CC(N1)COCC1CCCO1
• InChI: InChI=1S/C9H17NO2/c1-2-9(12-5-1)7-11-6-8-3-4-10-8/h8-10H,1-7H2
• InChIKey: OZTNGUVEHUENGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562979
• PubChem SID: 162055162
• PubChem CID: 53408848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0919278
• LogD (pH = 7.4): -2.387569
• Log P: 0.12693691
• Molar Refractivity: 46.5582 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