4-(4-aminophenyl)morpholin-3-one

• ChemBase ID: 53637
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(C(=O)COCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCOCC1=O
• InChI: InChI=1S/C10H12N2O2/c11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13/h1-4H,5-7,11H2
• InChIKey: MHCRLDZZHOVFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)morpholin-3-one
• IUPAC Traditional name: 4-(4-aminophenyl)morpholin-3-one
• Synonyms: 4-(4-Aminophenyl)morpholin-3-one; 4-(4-AMinophenyl)Morpholin-3-one; 4-(4-Aminophenyl)morpholin-3-one; 4-(3-Oxo-4-morpholinyl)aniline; 4-(4-Aminophenyl)-3-morpholinone; 4-(4-氨基苯基)吗啡啉-3-酮

Database IDs

• CAS Number: 438056-69-0
• MDL Number: MFCD08236742
• PubChem SID: 162058400
• PubChem CID: 11194854

CALCULATED PROPERTIES

• Acid pKa: 15.86964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10883807
• LogD (pH = 7.4): -0.099668376
• Log P: -0.09955019
• Molar Refractivity: 53.2217 cm^3
• Polarizability: 20.004368 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - A625990

Reagent used in the preparation of various Morpholine based pharmaceuticals.

REFERENCES

• Mederski, W., et al.: Bioorg. Med. Chem. Lett., 14, 3763 (2004)
• Roehrig, S., et al.: J. Med. Chem., 48, 5900 (2004)