Identifikatoren & physikalische Daten
| CAS No. | 145202-66-0 |
|---|
| Summenformel | C22H25N5O2 |
|---|
| Durchschnittliche Molmasse | 391,5 g/mol |
|---|
| Monoisotopische Masse | 391,20082506 g/mol |
|---|
| SMILES | CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1 |
|---|
| InChIKey | JPRXYLQNJJVCMZ-UHFFFAOYSA-N |
|---|
| PubChem CID | 77997 |
|---|
| ChEMBL | CHEMBL1201032 |
|---|
| ChEBI | CHEBI:8875 |
|---|
| EC No. | 604-465-6 |
|---|
| DTXSID | DTXSID20162937 |
|---|
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 87 |
|---|
| H-Brücken-Donoren | 2 |
|---|
| H-Brücken-Akzeptoren | 5 |
|---|
| Frei drehbare Bindungen | 6 |
|---|
| Schwere Atome | 29 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 412 |
|---|
| Collision Cross Section | 160.6 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
|---|
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (35.6%): Harmful if swallowed [Warning Acute toxicity, oral]H319 (72.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H336 (36.2%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposureNarcotic effects]H360 (38.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]H361 (24.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H372 (35.6%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 149 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (35.6%)Eye Irrit. 2 (72.5%)STOT SE 3 (36.2%)Repr. 1B (38.3%)Repr. 2 (24.8%)STOT RE 1 (35.6%) |
|---|
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Rizatriptan benzoatevLess-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
|---|
