HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-4-quinazolinamine
N-(1,3-BENZODIOXOL-5-YLMETHYL)-6-METHOXY-4-QUINAZOLINAMINE · 4-[[3',4'-(Methylenedioxy)benzyl]amino]-6-methoxyquinazoline · 4-Quinazolinamine, N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy- · N-(benzo[d][1,3]dioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine · 4-{[3′,4′-(Methylenedioxy)benzyl]amino}-6-methoxyquinazoline, CAS 150450-42-3
Identifiers & Physical Properties
| CAS No. | 150450-42-3 |
|---|---|
| Molecular formula | C17H15N3O3 |
| Average molar mass | 309.32 g/mol |
| Monoisotopic mass | 309.11134135 g/mol |
| SMILES | COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 |
| InChIKey | GZQGUYVURISNFJ-UHFFFAOYSA-N |
| PubChem CID | 1713 |
| ChEMBL | CHEMBL66323 |
| ChEBI | CHEBI:114176 |
| DTXSID | DTXSID20274327 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 65.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 4 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 397 |
| Boiling point | 504.4±45.0 °C(Predicted) |
| Density | 1.372±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | DMSO: 5mg/mL |
| pKa (acidity coefficient) | 5.53±0.50(Predicted) |
| Physical state | solid |
| Color | white |
| UNSPSC Code | 12352200 |
| Water hazard class (WGK) | WGK 3 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| Water hazard class (WGK) | WGK 3 |
|---|---|
| Storage class | 11 - Combustible Solids |
Applications & Uses
Uses
Potent and specific inhibitor of cGMP-specific phosphodiesterase (PDE V, IC50 = 230 nM). Elevates the intracellular cGMP level without causing a change in the cAMP level in isolated porcine coronary arteries. Has no effect on other PDE isoenzymes.