5-(hydroxymethyl)morpholin-3-one

• ChemBase ID: 796667
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C1(=O)COCC(N1)CO
• Canonical SMILES: OCC1COCC(=O)N1
• InChI: InChI=1S/C5H9NO3/c7-1-4-2-9-3-5(8)6-4/h4,7H,1-3H2,(H,6,8)
• InChIKey: FOJNXDWRHDVNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)morpholin-3-one
• IUPAC Traditional name: 5-(hydroxymethyl)morpholin-3-one
• Synonyms: 5-(HydroxyMethyl)Morpholin-3-one

Database IDs

• CAS Number: 1073338-64-3

CALCULATED PROPERTIES

• Acid pKa: 11.471384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7825941
• LogD (pH = 7.4): -1.7826264
• Log P: -1.7825937
• Molar Refractivity: 29.8095 cm^3
• Polarizability: 11.859019 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%