2-(azetidin-3-yloxy)-N,N-dimethylacetamide hydrochloride

• ChemBase ID: 286538
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: C(=O)(N(C)C)COC1CNC1.Cl
• Canonical SMILES: CN(C(=O)COC1CNC1)C.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c1-9(2)7(10)5-11-6-3-8-4-6;/h6,8H,3-5H2,1-2H3;1H
• InChIKey: HBQMEKAOAGRSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056491
• PubChem SID: 180672069
• PubChem CID: 73994888

CALCULATED PROPERTIES

• Acid pKa: 19.869267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0170326
• LogD (pH = 7.4): -2.3348343
• Log P: -1.233219
• Molar Refractivity: 41.1383 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.464

Product Information

• Purity: 95%