3-(azidomethyl)-3-methyloxetane

• ChemBase ID: 242313
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: [N+](=[N-])=NCC1(COC1)C
• Canonical SMILES: CC1(COC1)CN=[N+]=[N-]
• InChI: InChI=1S/C5H9N3O/c1-5(2-7-8-6)3-9-4-5/h2-4H2,1H3
• InChIKey: XVLDLRUWOGLKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azidomethyl)-3-methyloxetane
• IUPAC Traditional name: 3-(azidomethyl)-3-methyloxetane
• Synonyms: 3-(azidomethyl)-3-methyloxetane

Database IDs

• MDL Number: MFCD22566025
• PubChem SID: 164298223
• PubChem CID: 11147719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.410187
• LogD (pH = 7.4): 0.410187
• Log P: 0.5242326
• Molar Refractivity: 32.7354 cm^3
• Polarizability: 12.221376 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.487

Product Information

• Purity: 95%