3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one hydrochloride

• ChemBase ID: 259871
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: N1(C(=O)CCN)CC(OC(C1)C)C.Cl
• Canonical SMILES: NCCC(=O)N1CC(C)OC(C1)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-7-5-11(6-8(2)13-7)9(12)3-4-10;/h7-8H,3-6,10H2,1-2H3;1H
• InChIKey: RWXAYDUFIPAJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one hydrochloride
• Synonyms: 3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12197052
• PubChem SID: 164315781
• PubChem CID: 45791461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5894554
• LogD (pH = 7.4): -2.3667173
• Log P: -0.65540373
• Molar Refractivity: 50.2305 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.203

Product Information

• Purity: 95%