(2E)-4-(morpholin-4-yl)-4-oxobut-2-enoic acid

• ChemBase ID: 233379
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: C(=O)(N1CCOCC1)/C=C/C(=O)O
• Canonical SMILES: O=C(N1CCOCC1)/C=C/C(=O)O
• InChI: InChI=1S/C8H11NO4/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-2H,3-6H2,(H,11,12)/b2-1+
• InChIKey: FCTFTKXWJQFGLI-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(morpholin-4-yl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(morpholin-4-yl)-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-morpholin-4-yl-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD00224188
• PubChem SID: 164289289
• PubChem CID: 676533

CALCULATED PROPERTIES

• Acid pKa: 3.7214568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4000392
• LogD (pH = 7.4): -3.916953
• Log P: -0.61900526
• Molar Refractivity: 45.2971 cm^3
• Polarizability: 17.04279 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.029

Product Information

• Purity: 95%