3-{[2-(morpholin-4-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 11436
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N1(c2c(NC(=O)CCC(=O)O)cccc2)CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOCC1)CCC(=O)O
• InChI: InChI=1S/C14H18N2O4/c17-13(5-6-14(18)19)15-11-3-1-2-4-12(11)16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
• InChIKey: NCYBWLBMPKMLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(morpholin-4-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(morpholin-4-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-(2-Morpholin-4-yl-phenyl)-succinamic acid

Database IDs

• MDL Number: MFCD02678084
• PubChem SID: 160974743
• PubChem CID: 645051

CALCULATED PROPERTIES

• Acid pKa: 4.23002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3651011
• LogD (pH = 7.4): -2.087548
• Log P: 0.92536235
• Molar Refractivity: 75.3174 cm^3
• Polarizability: 27.929268 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false