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

• ChemBase ID: 48761
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: N1(C(=O)CNC)CCOCC1.Cl
• Canonical SMILES: CNCC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c1-8-6-7(10)9-2-4-11-5-3-9;/h8H,2-6H2,1H3;1H
• InChIKey: VODZMSSGYONLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-(morpholin-4-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(methylamino)-1-(morpholin-4-yl)ethanone hydrochloride
• Synonyms: 2-(Methylamino)-1-(4-morpholinyl)-1-ethanone hydrochloride; N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)amine hydrochloride

Database IDs

• CAS Number: 41458-73-5
• MDL Number: MFCD08060102
• PubChem SID: 162053524
• PubChem CID: 17750372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2688384
• LogD (pH = 7.4): -2.7173178
• Log P: -1.2929862
• Molar Refractivity: 41.4681 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.714

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl