3-(2,5-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide

• ChemBase ID: 243649
• Molecular Formular: C9H17N3O3
• Molecular Mass: 215.24958
• Monoisotopic Mass: 215.12699142
• SMILES: N1(C(=O)C/C(=N/O)/N)CC(OCC1C)C
• Canonical SMILES: CC1COC(CN1C(=O)C/C(=N/O)/N)C
• InChI: InChI=1S/C9H17N3O3/c1-6-5-15-7(2)4-12(6)9(13)3-8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11)
• InChIKey: DBHKTSHBMKSQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
• IUPAC Traditional name: 3-(2,5-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
• Synonyms: 3-(2,5-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide

Database IDs

• MDL Number: MFCD12134914
• PubChem SID: 164299559
• PubChem CID: 43544975

CALCULATED PROPERTIES

• Acid pKa: 10.395038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8378045
• LogD (pH = 7.4): -0.81711483
• Log P: -0.81635433
• Molar Refractivity: 54.2815 cm^3
• Polarizability: 21.122845 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%