2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one hydrochloride

• ChemBase ID: 48818
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(N1CCOCC1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N1CCOCC1)C(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-7(2)8(10)9(12)11-3-5-13-6-4-11;/h7-8H,3-6,10H2,1-2H3;1H
• InChIKey: DGJTWBDMXQXJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one hydrochloride
• Synonyms: 2-Amino-3-methyl-1-(4-morpholinyl)-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562067
• PubChem SID: 162053581
• PubChem CID: 56831846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.988585
• LogD (pH = 7.4): -1.4039061
• Log P: -0.26930702
• Molar Refractivity: 50.183 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false