2,2-dimethyl(5-13C)-1,3-dioxane-4,6-dione

• ChemBase ID: 172618
• Molecular Formular: C6H8O4
• Molecular Mass: 145.11797484
• Monoisotopic Mass: 145.04561357
• SMILES: [13CH2]1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: O=C1[13CH2]C(=O)OC(O1)(C)C
• InChI: InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3/i3+1
• InChIKey: GXHFUVWIGNLZSC-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl(5-^1^3C)-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl(5-^1^3C)-1,3-dioxane-4,6-dione
• Synonyms: 2,2-Dimethyl-1,3-dioxane-4,6-dione-13C; 2,2-Propanediol Cyclic Malonate-13C; Cyclic Isopropylidene Malonate-13C; Isopropylidene Malonate-13C; Meldrumic Acid-13C; NSC 688343-13C; NSC 71902-13C; Meldrum's Acid-13C

Database IDs

• CAS Number: 123254-02-4
• PubChem SID: 164228528
• PubChem CID: 10749307

CALCULATED PROPERTIES

• Acid pKa: 10.625212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3768392
• LogD (pH = 7.4): 0.37658414
• Log P: 0.37684244
• Molar Refractivity: 31.2306 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M215252

A labelled antimicrobial agent of deodorant composition. Bactericides, disinfectants, and antiseptics.

REFERENCES

• Nelson, N., et al.: J. Biol. Chem., 245, 143 (1970)
• Kawamura, M., et al.: Plant Cell Physiol., 21, 745 (1970)
• Oettmeier, W., et al.: Biochim. Biophys Acta, 890, 260 (1970)