HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamid
NECA · D-NECA · 744-96 · 765-21 · B-744-96 · NECA USP/EP/BP · NECA, adenosine agonist · 5'-ETHYLCARBOXAMIDOADENOSINE
Identifikatoren & physikalische Daten
| CAS No. | 35920-39-9 |
|---|---|
| Summenformel | C12H16N6O4 |
| Durchschnittliche Molmasse | 308,29 g/mol |
| Monoisotopische Masse | 308,12330299 g/mol |
| SMILES | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| InChIKey | JADDQZYHOWSFJD-FLNNQWSLSA-N |
| PubChem CID | 448222 |
| ChEMBL | CHEMBL464859 |
| ChEBI | CHEBI:73284 |
| EC No. | 636-060-5 |
| DTXSID | DTXSID801017234 |
| Lokaler Name | 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamid |
Chemische & physikalische Eigenschaften
| XLogP | -0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 148 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 426 |
| Löslichkeit | >46.2 [ug/mL] (The mean of the results at pH 7.4)45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.2 mg/mL Solutions may be stored for several days at 4°C.45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.2mg/mL (Solutions may be stored for several days at 4 °C.)DMSO: 14mg/mL (Solutions may be stored for several days at 4 °C.)0.1 M HCl: 3.4mg/mL (Solutions may be stored for several days at 4 °C.)H2O: insolubleethanol: soluble (Solutions may be stored for several days at 4 °C.) |
| Schmelzpunkt | 229-231°C |
| Dichte | 1.87±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 12.93±0.70(Predicted) |
| Aggregatzustand | powder |
| Farbe | white |
| Stabilität | Hygroscopic |
| InChI | InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/s3 |
| InChIKey | JADDQZYHOWSFJD-FLNNQWSLSA-N |
| SMILES | N1(C=NC2C(N)=NC=NC1=2)[C@H]1[C@H](O)[C@H](O)[C@@H](C(=O)NCC)O1 |&1:10,11,13,15,r| |
| CAS Datenbank | 35920-39-9 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29349990 |
| RTECS-Nr. | VJ2232000 |
| R-Sätze (R) | 28 |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 22-26-36-45 |
| Gefahrenklasse | 6.1(a)Acute Tox. 2 Oral |
| Verpackungsgruppe | I |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
A potent adenosine receptor agonist. Inhibits platelet aggregation and is centrally active in vivo