(2,2,3,3,5,5,6,6-2H8)morpholine

• ChemBase ID: 174818
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C1COCCN1
• Canonical SMILES: C1CNCCO1
• InChI: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
• InChIKey: YNAVUWVOSKDBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3,5,5,6,6-^2H₈)morpholine
• IUPAC Traditional name: (2,2,3,3,5,5,6,6-^2H₈)morpholine
• Synonyms: 1-Oxa-4-azacyclohexane-d8; Diethylenimide Oxide-d8; Drewamine-d8; Tetrahydro-2H-1,4-oxazine-d8; NSC 9376-d8; Morpholine-d8

Database IDs

• PubChem SID: 164230728
• PubChem CID: 45785233

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 - M723728

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)