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

• ChemBase ID: 11514
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(c2c(NC(=O)CCCC(=O)O)cccc2)CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOCC1)CCCC(=O)O
• InChI: InChI=1S/C15H20N2O4/c18-14(6-3-7-15(19)20)16-12-4-1-2-5-13(12)17-8-10-21-11-9-17/h1-2,4-5H,3,6-11H2,(H,16,18)(H,19,20)
• InChIKey: CGAALBFFRBSBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(morpholin-4-yl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[2-(morpholin-4-yl)phenyl]carbamoyl}butanoic acid
• Synonyms: 4-(2-Morpholin-4-yl-phenylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 436088-59-4
• MDL Number: MFCD02680626
• PubChem SID: 160974821
• PubChem CID: 735837

CALCULATED PROPERTIES

• Acid pKa: 4.09576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.048072353
• LogD (pH = 7.4): -1.7318034
• Log P: 1.369931
• Molar Refractivity: 79.9184 cm^3
• Polarizability: 29.76019 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false