methyl 4-[4-(morpholin-4-yl)phenyl]-2,4-dioxobutanoate

• ChemBase ID: 261531
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: C(=O)(CC(=O)c1ccc(N2CCOCC2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C15H17NO5/c1-20-15(19)14(18)10-13(17)11-2-4-12(5-3-11)16-6-8-21-9-7-16/h2-5H,6-10H2,1H3
• InChIKey: HSJQSLULWYHTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(morpholin-4-yl)phenyl]-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-[4-(morpholin-4-yl)phenyl]-2,4-dioxobutanoate
• Synonyms: methyl 4-[4-(morpholin-4-yl)phenyl]-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD12912916
• PubChem SID: 164317441
• PubChem CID: 45791825

CALCULATED PROPERTIES

• Acid pKa: 9.398426
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9810566
• LogD (pH = 7.4): 1.9767781
• Log P: 1.9811122
• Molar Refractivity: 76.4231 cm^3
• Polarizability: 28.958687 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.746

Product Information

• Purity: 95%