2-(3,5-dioxomorpholin-4-yl)acetic acid

• ChemBase ID: 30967
• Molecular Formular: C6H7NO5
• Molecular Mass: 173.12348
• Monoisotopic Mass: 173.03242233
• SMILES: N1(C(=O)COCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COCC1=O
• InChI: InChI=1S/C6H7NO5/c8-4-2-12-3-5(9)7(4)1-6(10)11/h1-3H2,(H,10,11)
• InChIKey: PVKKQZFUVVGWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dioxomorpholin-4-yl)acetic acid
• IUPAC Traditional name: (3,5-dioxomorpholin-4-yl)acetic acid
• Synonyms: (3,5-Dioxo-morpholin-4-yl)-acetic acid; (3,5-dioxomorpholin-4-yl)acetic acid

Database IDs

• CAS Number: 938459-18-8
• MDL Number: MFCD09055408
• PubChem SID: 160994274
• PubChem CID: 25219483

CALCULATED PROPERTIES

• Acid pKa: 3.2736669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0206285
• LogD (pH = 7.4): -5.2443595
• Log P: -1.8128132
• Molar Refractivity: 34.9074 cm^3
• Polarizability: 13.879981 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false