1-[2-(aminomethyl)morpholin-4-yl]ethan-1-one hydrochloride

• ChemBase ID: 55058
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: C1COC(CN1C(=O)C)CN.Cl
• Canonical SMILES: CC(=O)N1CC(CN)OCC1.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c1-6(10)9-2-3-11-7(4-8)5-9;/h7H,2-5,8H2,1H3;1H
• InChIKey: WSTCCYVQUUFSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)morpholin-4-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[2-(aminomethyl)morpholin-4-yl]ethanone hydrochloride
• Synonyms: [(4-Acetylmorpholin-2-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 182067-97-6
• MDL Number: MFCD18205880
• PubChem SID: 162059821
• PubChem CID: 54758984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.454898
• LogD (pH = 7.4): -3.1740062
• Log P: -1.5386534
• Molar Refractivity: 40.9538 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false