2-methylmorpholin-3-one

• ChemBase ID: 310010
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)NCCOC1C
• Canonical SMILES: O=C1NCCOC1C
• InChI: InChI=1S/C5H9NO2/c1-4-5(7)6-2-3-8-4/h4H,2-3H2,1H3,(H,6,7)
• InChIKey: LEGKNUIZNFTVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylmorpholin-3-one
• IUPAC Traditional name: 2-methylmorpholin-3-one
• Synonyms: 2-METHYLMORPHOLIN-3-ONE; 2-methyl-3-morpholinone

Database IDs

• CAS Number: 13882-80-9
• MDL Number: MFCD16622013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5834945
• LogD (pH = 7.4): -0.5834946
• Log P: -0.5834945
• Molar Refractivity: 28.3409 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 38.33 Å^2
• Acid pKa: 13.896123
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%