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(6R-trans)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsure
7-ADCA · 7-ACT · ADCA · 7-Amino-3-desacetoxy cephalosporanic acid · PENKB · SCA23 · 5-Phenyl-2 · 7-ACA-7-ADCA
![Molekülstruktur von (6R-trans)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsure](/img/chemical/33498.png)
Identifikatoren & physikalische Daten
| CAS No. | 22252-43-3 |
|---|---|
| Summenformel | C8H10N2O3S |
| Durchschnittliche Molmasse | 214,24 g/mol |
| Monoisotopische Masse | 214,04121336 g/mol |
| SMILES | CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 |
| InChIKey | NVIAYEIXYQCDAN-CLZZGJSISA-N |
| PubChem CID | 33498 |
| ChEMBL | CHEMBL3182744 |
| ChEBI | CHEBI:64984 |
| EC No. | 244-870-1 |
| DTXSID | DTXSID4057687 |
| Lokaler Name | (6R-trans)-7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | -3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 109 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 352 |
| Schmelzpunkt | 234°C (dec.) |
| Siedepunkt | 517.6±50.0 °C(Predicted) |
| Dichte | 1.59±0.1 g/cm3(Predicted) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 104 ° (C=1, 1mol/L HCl) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.04±0.50(Predicted) |
| Aggregatzustand | powder |
| Farbe | White to Orange to Green |
| Löslichkeit | Soluble in water (partly), 1M ammonium hydroxide (50 mg/ml), and DMSO (Sparingly). |
| BRN | 5273616 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1 |
| InChIKey | NVIAYEIXYQCDAN-CLZZGJSISA-N |
| SMILES | N12[C@@]([H])([C@H](N)C1=O)SCC(C)=C2C(O)=O |
| LogP (Verteilungskoeffizient) | -3.8--2.8 at 20℃ and pH3.6-7 |
| CAS Datenbank | 22252-43-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 8.6% (5 of 58) of reports.DangerH317 (87.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]H334 (87.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 5 of 58 reports by companies.There are 4 notifications provided by 53 of 58 reports by companies with hazard statement code(s).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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11250 |
| Hazard Classes and Categories | Skin Sens. 1A (87.9%)Resp. Sens. 1A (87.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2941901010 |
| R-Sätze (R) | 42/43-36/37/38-20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Aquatic Chronic 3 |
Anwendungen & Verwendung
Verwenden
A metabolite of Cephalexin (C256800).