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

• ChemBase ID: 169420
• Molecular Formular: C7H8O5
• Molecular Mass: 172.13542
• Monoisotopic Mass: 172.03717336
• SMILES: C1(=CO)C(=O)OC(OC1=O)(C)C
• Canonical SMILES: OC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3
• InChIKey: DELRMBDZSMPFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-(Hydroxymethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione; (Hydroxymethylene)-malonic Acid; Formyl Meldrum's Acid

Database IDs

• CAS Number: 15568-87-3
• PubChem SID: 162263552
• PubChem CID: 11137577

CALCULATED PROPERTIES

• Acid pKa: 2.1491666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4257894
• LogD (pH = 7.4): -2.8168938
• Log P: 0.7044043
• Molar Refractivity: 37.5862 cm^3
• Polarizability: 14.994819 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F700820

Meldrum's Acid (M215250) derivative. Antisecretory agent.