(3S)-3-methylmorpholine

• ChemBase ID: 68025
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1[C@H](COCC1)C
• Canonical SMILES: C[C@H]1COCCN1
• InChI: InChI=1S/C5H11NO/c1-5-4-7-3-2-6-5/h5-6H,2-4H2,1H3/t5-/m0/s1
• InChIKey: SFWWGMKXCYLZEG-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methylmorpholine
• IUPAC Traditional name: (3S)-3-methylmorpholine
• Synonyms: (S)-3-Methylmorpholine; (3S)-3-Methylmorpholine; 3S-3-Methylmorpholine; (S)-3-Methyl Morpholine

Database IDs

• CAS Number: 350595-57-2
• MDL Number: MFCD03840369
• PubChem SID: 162033757
• PubChem CID: 12012220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8545377
• LogD (pH = 7.4): -1.2097597
• Log P: 0.0051961015
• Molar Refractivity: 28.1867 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M320525

It is useful in preparation of morpholinopyrimidine derivatives as mTOR kinase inhibitors for the treatment of diseases mediated by mTOR kinase and/or one or more PI3K enzymes.

REFERENCES

• Mease, P., et al.: Lancet, 356, 385 (2000)
• Bang, L., et al.: BioDrugs, 18, 121 (2000)
• O'Keefe, S., et al.: J. Biol. Chem., 282, 34663 (2000)
• Tracey, D., et al.: Pharmacol. Ther., 117, 244 (2000)