2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde

• ChemBase ID: 171907
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(cnc(c2c1COC(O2)(C)C)C)C=O
• Canonical SMILES: O=Cc1cnc(c2c1COC(O2)(C)C)C
• InChI: InChI=1S/C11H13NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4-5H,6H2,1-3H3
• InChIKey: PECKJUIKFHWAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde
• IUPAC Traditional name: 2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde
• Synonyms: 2,2,8-Trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-carboxaldehyde; (α4,3-O-Isopropylidene-3-hydroxy-4-hydroxymethyl-2-methyl-5-pyridyl)methanal; α4,3-Isopropylideneisopyridoxal

Database IDs

• CAS Number: 6560-65-2
• PubChem SID: 164227817
• PubChem CID: 15619946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71151084
• LogD (pH = 7.4): 0.73343563
• Log P: 0.733723
• Molar Refractivity: 55.8115 cm^3
• Polarizability: 21.118559 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - I868550

Intermediate in the preparation of pharmaceuticals used to treat angina

REFERENCES

• Pham, V., et al.: J. Med. Chem., 46, 3680 (2003)