4-(morpholine-4-carbonyl)aniline

• ChemBase ID: 12583
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(N1CCOCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCOCC1
• InChI: InChI=1S/C11H14N2O2/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8,12H2
• InChIKey: WEHVQIQNGXWTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)aniline
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)aniline
• Synonyms: (4-Aminophenyl)(morpholino)methanone; 4-(morpholin-4-ylcarbonyl)aniline; (4-Aminophenyl)-4-morpholinylmethanone; 4-(4-Aminobenzoyl)morpholine; (4-Aminophenyl)(morpholino)methanone; 4-(4-Morpholinylcarbonyl)aniline; 1-(4-Aminophenyl)-1-morpholin-4-ylmethanone; 4-(p-Aminobenzoyl)morpholine; N-(p-Aminobenzoyl)morpholine; N-[4-[(Morpholin-4-yl)carbonyl]phenyl]amine; p-Aminobenzoylmorpholine

Database IDs

• CAS Number: 51207-86-4
• MDL Number: MFCD00158788
• PubChem SID: 160975890
• PubChem CID: 577815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22085412
• LogD (pH = 7.4): 0.22377448
• Log P: 0.22381184
• Molar Refractivity: 58.7047 cm^3
• Polarizability: 21.639992 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135 °C; 134 - 136°C
• Hydrophobicity(logP): 0.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%

DETAILS

Toronto Research Chemicals - A593790

An morpholine derivative used in the preparation of tyrosine kinase inhibitors and other biologically active agents.

REFERENCES

• Di Paolo, J.A. et al.: Nat. Chem. Biol., 7, 41 (2011)
• Zhang, N. et al.: Bioorg. Med. Chem. Lett., 20, 3256 (2011)