3-(3,5-dioxomorpholin-4-yl)propanoic acid

• ChemBase ID: 34461
• Molecular Formular: C7H9NO5
• Molecular Mass: 187.15006
• Monoisotopic Mass: 187.04807239
• SMILES: N1(C(=O)COCC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)COCC1=O
• InChI: InChI=1S/C7H9NO5/c9-5-3-13-4-6(10)8(5)2-1-7(11)12/h1-4H2,(H,11,12)
• InChIKey: NLPUMWSXDNXPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dioxomorpholin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dioxomorpholin-4-yl)propanoic acid
• Synonyms: 3-(3,5-Dioxomorpholin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11048470
• PubChem SID: 160997768
• PubChem CID: 25219481

CALCULATED PROPERTIES

• Acid pKa: 3.8362272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2430148
• LogD (pH = 7.4): -4.821171
• Log P: -1.5758004
• Molar Refractivity: 39.6068 cm^3
• Polarizability: 15.670402 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false