4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 119339
• Molecular Formular: C12H14INO3
• Molecular Mass: 347.14893
• Monoisotopic Mass: 347.00184131
• SMILES: c12c(c3c(cc1CC[N+](=C2)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2C=[N+](C)CCc2cc2c1OCO2.[I-]
• InChI: InChI=1S/C12H14NO3.HI/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1
• InChIKey: NBQXHDRCUOJFQO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• Synonyms: 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide; 7,8-Dihydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolinium Iodide; Cotarnine Iodide

Database IDs

• CAS Number: 30936-27-7
• PubChem SID: 162107529
• PubChem CID: 14432812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.08893
• LogD (pH = 7.4): -2.08893
• Log P: -2.08893
• Molar Refractivity: 71.2471 cm^3
• Polarizability: 22.882782 Å^3
• Polar Surface Area: 30.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Yellow Crystalline Solid

Product Information

• Salt Data: I-
• Classification: Genuine Natural Compounds

DETAILS

Toronto Research Chemicals - C717520

An oxidative degradation product of the drug Noscapine.

REFERENCES

• Sariyar, G., et al.: J. Nat. Prod., 53, 1302 (1990)