4-(morpholin-4-yl)-4-oxobutanoic acid

• ChemBase ID: 21792
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1(C(=O)CCC(=O)O)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC(=O)O
• InChI: InChI=1S/C8H13NO4/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-6H2,(H,11,12)
• InChIKey: OJFWUNYQLGJYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)-4-oxobutanoic acid
• Synonyms: 4-morpholino-4-oxobutanoic acid; 4-(4-Morpholinyl)-4-oxobutanoic acid; 4-Morpholin-4-yl-4-oxo-butyric acid

Database IDs

• CAS Number: 67900-19-0
• MDL Number: MFCD00517698
• PubChem SID: 160985099
• PubChem CID: 225378

CALCULATED PROPERTIES

• Acid pKa: 4.2744136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.225104
• LogD (pH = 7.4): -3.958047
• Log P: -0.9765739
• Molar Refractivity: 44.2271 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.487

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%