(2,3,5,6-13C4)morpholine

• ChemBase ID: 174817
• Molecular Formular: C4H9NO
• Molecular Mass: 91.09097935
• Monoisotopic Mass: 91.08183327
• SMILES: [13CH2]1[13CH2]O[13CH2][13CH2]N1
• Canonical SMILES: [13CH2]1[13CH2]N[13CH2][13CH2]O1
• InChI: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/i1+1,2+1,3+1,4+1
• InChIKey: YNAVUWVOSKDBBP-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-^1^3C₄)morpholine
• IUPAC Traditional name: (2,3,5,6-^1^3C₄)morpholine
• Synonyms: 1-Oxa-4-azacyclohexane-13C4; Diethylenimide Oxide-13C4; Drewamine-13C4; Tetrahydro-2H-1,4-oxazine; NSC 9376-13C4; Morpholine-13C4

Database IDs

• PubChem SID: 164230727
• PubChem CID: 49849337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.218641
• LogD (pH = 7.4): -1.5465257
• Log P: -0.41137892
• Molar Refractivity: 23.7679 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M723727

Labelled Morpholine. Morpholines compounds used as selective inhibitors of cytochrome p450 2a13 in treatment of cancer. Salicylate as analgesic; antipyretic; anti-inflammatory.

REFERENCES

• Paladini, D., et al.: Biochem., 48, 5760 (2009)
• Bard, B., et al.: J. Med. Chem., 52, 3416 (2009)