2-(azetidin-3-yloxy)-N-methylacetamide hydrochloride

• ChemBase ID: 234868
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: N1CC(OCC(=O)NC)C1.Cl
• Canonical SMILES: CNC(=O)COC1CNC1.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c1-7-6(9)4-10-5-2-8-3-5;/h5,8H,2-4H2,1H3,(H,7,9);1H
• InChIKey: DPUJUJOXNQQBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yloxy)-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yloxy)-N-methylacetamide hydrochloride
• Synonyms: 2-(azetidin-3-yloxy)-N-methylacetamide hydrochloride

Database IDs

• MDL Number: MFCD22056329
• PubChem SID: 164290778
• PubChem CID: 71755381

CALCULATED PROPERTIES

• Acid pKa: 15.4938755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.240709
• LogD (pH = 7.4): -2.5585105
• Log P: -1.4568951
• Molar Refractivity: 36.2416 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.894

Product Information

• Purity: 95%