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

• ChemBase ID: 244118
• Molecular Formular: C9H17N3O3
• Molecular Mass: 215.24958
• Monoisotopic Mass: 215.12699142
• SMILES: C(=O)(N1CC(OCC1)(C)C)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)N1CCOC(C1)(C)C)\N
• InChI: InChI=1S/C9H17N3O3/c1-9(2)6-12(3-4-15-9)8(13)5-7(10)11-14/h14H,3-6H2,1-2H3,(H2,10,11)
• InChIKey: GRIYNDUBXZGLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12081007
• PubChem SID: 164300028
• PubChem CID: 43593166

CALCULATED PROPERTIES

• Acid pKa: 10.395236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9738139
• LogD (pH = 7.4): -0.95311314
• Log P: -0.95235264
• Molar Refractivity: 54.5009 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%