2-(2-oxomorpholin-4-yl)acetic acid

• ChemBase ID: 16969
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: N1(CC(=O)OCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOC(=O)C1
• InChI: InChI=1S/C6H9NO4/c8-5(9)3-7-1-2-11-6(10)4-7/h1-4H2,(H,8,9)
• InChIKey: RCYMJALINOFPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxomorpholin-4-yl)acetic acid
• IUPAC Traditional name: (2-oxomorpholin-4-yl)acetic acid
• Synonyms: (2-Oxo-morpholin-4-yl)-acetic acid; (2-Oxomorpholin-4-yl)acetic acid

Database IDs

• CAS Number: 302900-65-8
• MDL Number: MFCD03990570
• PubChem SID: 160980276
• PubChem CID: 1415538

CALCULATED PROPERTIES

• Acid pKa: 2.5182898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5953703
• LogD (pH = 7.4): -4.133112
• Log P: -1.6924098
• Molar Refractivity: 34.9574 cm^3
• Polarizability: 14.030344 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false