HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-propionsure
PBG · PORPHOBILINOGEN · porphobilinogen (synth.) · 5-(Aminomethyl)-4-(carboxymethyl)pyrrole-3-propionic acid · 5-(aminomethyl)-4-(carboxymethyl)-1h-pyrrole-3-propanoicaci · 5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propionic acid · 5-[AMINOMETHYL]-4-[CARBOXYMETHYL]-1H-PYRROLE-3-PROPANOIC ACID · 1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-4-(carboxymethyl)-
Identifikatoren & physikalische Daten
| CAS No. | 487-90-1 |
|---|---|
| Summenformel | C10H14N2O4 |
| Durchschnittliche Molmasse | 226,23 g/mol |
| Monoisotopische Masse | 226,09535693 g/mol |
| SMILES | NCc1[nH]cc(CCC(=O)O)c1CC(=O)O |
| InChIKey | QSHWIQZFGQKFMA-UHFFFAOYSA-N |
| PubChem CID | 1021 |
| ChEMBL | CHEMBL1235151 |
| ChEBI | CHEBI:17381 |
| EC No. | 207-666-3 |
| DTXSID | DTXSID4060070 |
| Lokaler Name | 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-propionsure |
Chemische & physikalische Eigenschaften
| XLogP | -3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 116 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 270 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Physical Description | Solid |
| Collision Cross Section | 148.1 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Schmelzpunkt | 174-177℃ |
| Siedepunkt | 479℃ |
| Dichte | 1.421 |
| Flammpunkt | 243℃ |
| Lagerbedingungen | -20°C |
| Löslichkeit | Aqueous Base (Slightly), Acetonitrile (Slightly), DMSO (Slightly) |
| pKa (Säurekonstante) | 4.22±0.10(Predicted) |
| Aggregatzustand | powder |
| Farbe | light yellow to pink |
| Merck | 13,7681 |
| BRN | 220051 |
| InChI | 1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16) |
| InChIKey | QSHWIQZFGQKFMA-UHFFFAOYSA-N |
| SMILES | NCc1[nH]cc(CCC(O)=O)c1CC(O)=O |
| EPA chemische Informationen | Porphobilinogen (487-90-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Gesundheitliche Auswirkungen | Chronically high levels of porophyrins are associated with porphyrias such as Porphyria variegate, Acute Intermittent Porphyria and Hereditary Coproporphyria (HCP). |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
An intermediate in the biosynthesis of Heme, found in the urine of patients with acute porphyria.