oxetan-2-ylmethanamine

• ChemBase ID: 65353
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C1COC1CN
• Canonical SMILES: NCC1CCO1
• InChI: InChI=1S/C4H9NO/c5-3-4-1-2-6-4/h4H,1-3,5H2
• InChIKey: QDEFNAHLCTUWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-2-ylmethanamine
• IUPAC Traditional name: oxetan-2-ylmethanamine
• Synonyms: 2-Oxetanemethanamine

Database IDs

• CAS Number: 882402-12-2
• MDL Number: MFCD17214171
• PubChem SID: 162031092
• PubChem CID: 20293931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7109127
• LogD (pH = 7.4): -2.7621055
• Log P: -0.7242325
• Molar Refractivity: 23.5289 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%