2-(aminooxy)-1-(morpholin-4-yl)ethan-1-one hydrochloride

• ChemBase ID: 42560
• Molecular Formular: C6H13ClN2O3
• Molecular Mass: 196.63202
• Monoisotopic Mass: 196.06146997
• SMILES: C(=O)(N1CCOCC1)CON.Cl
• Canonical SMILES: NOCC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C6H12N2O3.ClH/c7-11-5-6(9)8-1-3-10-4-2-8;/h1-5,7H2;1H
• InChIKey: YGYOGLAIIVQRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)-1-(morpholin-4-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(aminooxy)-1-(morpholin-4-yl)ethanone hydrochloride
• Synonyms: 2-(Aminooxy)-1-morpholino-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD01114501
• PubChem SID: 162047323
• PubChem CID: 18526046

CALCULATED PROPERTIES

• Acid pKa: 18.031832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4666697
• LogD (pH = 7.4): -1.4626942
• Log P: -1.4626433
• Molar Refractivity: 39.1057 cm^3
• Polarizability: 15.266311 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%