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

• ChemBase ID: 91461
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C[N+]1=Cc2c(c3c(cc2CC1)OCO3)OC.[Cl-]
• Canonical SMILES: COc1c2C=[N+](C)CCc2cc2c1OCO2.[Cl-]
• InChI: InChI=1S/C12H14NO3.ClH/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: BWQAGVANIBSWBW-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 chloride
• IUPAC Traditional name: 4-methoxy-6-methyl-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• Synonyms: Cotarnine chloride; 7,8-Dihydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolinium Chloride; Cotarninium Chloride; Stypticin

Database IDs

• CAS Number: 10018-19-6
• MDL Number: MFCD00867496
• PubChem SID: 162078160
• PubChem CID: 160908

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: Chloroform; Methanol; Water
• Apperance: Light Yellow Solid
• Melting Point: 188-190°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Apollo Scientific Ltd - OR7175T

An oxidative degradation product of the drug ""Noscapine"".

Toronto Research Chemicals - C717500

An oxidative degradation product of the drug Noscapine.

REFERENCES

• Johansson, M., et al.: J. Pharm. Biomed. Anal., 7, 1055 (1989)
• Ukhin, L., et al.: Chem. Nat. Compds., 40, 156 (1989)