morpholin-3-one

• ChemBase ID: 69047
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: N1C(=O)COCC1
• Canonical SMILES: O=C1COCCN1
• InChI: InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
• InChIKey: VSEAAEQOQBMPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholin-3-one
• IUPAC Traditional name: morpholin-3-one
• Synonyms: Morpholin-3-one

Database IDs

• CAS Number: 109-11-5
• MDL Number: MFCD00631009
• PubChem SID: 162034776
• PubChem CID: 66953

CALCULATED PROPERTIES

• Acid pKa: 13.771143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1522588
• LogD (pH = 7.4): -1.1522589
• Log P: -1.1522588
• Molar Refractivity: 23.847 cm^3
• Polarizability: 9.348352 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.787

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%