HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,2,4-Butanetricarboxylic acid
NSC 8447 · NSC 60127 · 3-Carboxyadipic acid · 1,2,4-Tricarboxybutane · 3-Carboxyhexanedioic acid · 1,2,4-BUTANETRICARBOXYLIC ACID · butane-1,2,4-tricarboxylic acid · 2-[[(carboxymethylthio)-phenylmethyl]amino]benzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 923-42-2 |
|---|---|
| Summenformel | C7H10O6 |
| Durchschnittliche Molmasse | 190,15 g/mol |
| Monoisotopische Masse | 190,04773803 g/mol |
| SMILES | O=C(O)CCC(CC(=O)O)C(=O)O |
| InChIKey | LOGBRYZYTBQBTB-UHFFFAOYSA-N |
| PubChem CID | 222467 |
| ChEMBL | CHEMBL65860 |
| ChEBI | CHEBI:233218 |
| EC No. | 625-424-9 |
| DTXSID | DTXSID80278609 |
Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 112 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 221 |
| Schmelzpunkt | 117-120 °C (lit.) |
| Siedepunkt | 116-117 °C(Press: 1 Torr) |
| Dichte | 1.481±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.31±0.23(Predicted) |
| InChI | 1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13) |
| InChIKey | LOGBRYZYTBQBTB-UHFFFAOYSA-N |
| SMILES | OC(=O)CCC(CC(O)=O)C(O)=O |
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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| 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
Biological activity:Tetracoordinate Ni(II) binding by E. coli NikA employs His416 residue in conjunction with three carboxylate ligands from butane-1,2,4-tricarboxylate (BTC)Potential inhibitor of glutamate carboxypeptidase II