{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine

• ChemBase ID: 67277
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: N1(CC(OCC1)CN)Cc1ccc(cc1)F
• Canonical SMILES: NCC1OCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-12(7-14)9-15/h1-4,12H,5-9,14H2
• InChIKey: JHSPPBBJOLKJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine
• IUPAC Traditional name: {4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine
• Synonyms: [4-(4-Fluorobenzyl)morpholin-2-yl]methylamine; 2-(Aminomethyl)-4-(4-fluorobenzyl)morpholine; 4-[(4-Fluorophenyl)methyl]-2-morpholinemethanamine; 2-Aminomethyl-4-(4-fluorobenzyl)morpholine; (4-(4-Fluorobenzyl)morpholin-2-yl)methanamine; 2-Aminomethy-4-(4-fluorobenzyl)morpholine

Database IDs

• CAS Number: 112914-13-3
• MDL Number: MFCD06658145
• PubChem SID: 162033013
• PubChem CID: 10242735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2095985
• LogD (pH = 7.4): -0.91019607
• Log P: 1.1016273
• Molar Refractivity: 61.5116 cm^3
• Polarizability: 24.044128 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Clear Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Store under Argon/Air Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - A616180

Mosapride intermediate.

REFERENCES

• Kato, S., et al.: Chem. Pharm. Bull., 44, 1484 (1996)
• Nageswara R., et al.: J. Pharm. Biomed. Anal., 36, 759 (1996)