HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 445702Erstellt: 4. November 2026
Benzylpenicilloic acid
Pencilloic G acid · benzylpenicilloic acid · benzylpenicilloate(1-) · Benzylpenicillin Impurity 7 · Benzylpenicillin Impurity 45 · Penicilloic acid disodium salt · Carbenicillin Sodium Impurity G · Carbenicillin Sodium EP Impurity G
https://huagongshe.com/de/chemical/445702
Identifikatoren & physikalische Daten
| CAS No. | 13057-98-2 |
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| Summenformel | C16H20N2O5S |
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| Durchschnittliche Molmasse | 352,4 g/mol |
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| Monoisotopische Masse | 352,10929292 g/mol |
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| SMILES | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O |
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| InChIKey | HCYWNSXLUZRKJX-RWMBFGLXSA-N |
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| PubChem CID | 445702 |
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| ChEMBL | CHEMBL1235368 |
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| ChEBI | CHEBI:61222 |
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| EC No. | 641-862-3 |
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Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
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| Polarare Oberfläche (TPSA) | 141 |
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| H-Brücken-Donoren | 4 |
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| H-Brücken-Akzeptoren | 7 |
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| Frei drehbare Bindungen | 6 |
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| Schwere Atome | 24 |
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| Formalladung | 0 |
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| Komplexität | 505 |
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| Schmelzpunkt | 112 °C |
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| Siedepunkt | 687.1±55.0 °C(Predicted) |
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| Dichte | 1.331±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C |
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| pKa (Säurekonstante) | pKa 5.32±0.05(H2O t=25 c=0.01M)(Approximate) |
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| Farbe | white |
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| InChI | 1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23) |
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| InChIKey | HCYWNSXLUZRKJX-UHFFFAOYSA-N |
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| SMILES | S1C(NC(C1(C)C)C(=O)O)C(NC(=O)Cc2ccccc2)C(=O)O |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P264, P270, P271, P284, P301+P317, P304+P340, P330, P342+P316, P403, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Lagerklasse | 11 - Combustible Solids |
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