2,2-dimethyl-2,4-dihydro-1,3-benzodioxine-6-carbaldehyde

• ChemBase ID: 169380
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1c(cc2c(c1)OC(OC2)(C)C)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)COC(O2)(C)C
• InChI: InChI=1S/C11H12O3/c1-11(2)13-7-9-5-8(6-12)3-4-10(9)14-11/h3-6H,7H2,1-2H3
• InChIKey: KNGWEAQJZJKFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,4-dihydro-1,3-benzodioxine-6-carbaldehyde
• IUPAC Traditional name: 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde
• Synonyms: 2,2-Dimethyl-4H-1,3-benzodioxin-6-carboxaldehyde; 6-Formyl-2,2-dimethyl-1,3-benzodioxan

Database IDs

• CAS Number: 54030-33-0
• PubChem SID: 162263512
• PubChem CID: 11446839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8200252
• LogD (pH = 7.4): 1.8200252
• Log P: 1.8200252
• Molar Refractivity: 53.3769 cm^3
• Polarizability: 20.225471 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F700200

A 1,3-benzodioxan intermediate as bactericidal and fungicidal. An intermediate for the preparation of cycloSal-pronucleotides as anti-AIDS agents.

REFERENCES

• Balzarini, J., et al.: Mol. Pharmacol., 58, 928 (2000)
• Saccomano, N., et al.: J. Med. Chem., 34, 291 (2000)
• Ducho, C., et al.: Antiviral. Chem. Chemother., 13, 129 (2000)