HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Indol-3-brentzraubensaeuremonohydrat
INDOLE-3-PYRUVIC ACID · Indole-3-pyruvate · ALPHA-OXO-1H-INDOLE-3-PROPANOIC ACID · indole-3-pyruvic · Indole-3-pyrubate · Indolyl-3-pyruvate · TIMTEC-BB SBB003515 · INDOLE PYRUVIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 392-12-1 |
|---|---|
| Summenformel | C11H9NO3 |
| Durchschnittliche Molmasse | 203,19 g/mol |
| Monoisotopische Masse | 203,05824315 g/mol |
| SMILES | O=C(O)C(=O)Cc1c[nH]c2ccccc12 |
| InChIKey | RSTKLPZEZYGQPY-UHFFFAOYSA-N |
| PubChem CID | 803 |
| ChEMBL | CHEMBL485012 |
| ChEBI | CHEBI:29750 |
| EC No. | 206-874-1 |
| DTXSID | DTXSID3042053 |
| Lokaler Name | Indol-3-brentzraubensaeuremonohydrat |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 70,2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 277 |
| Collision Cross Section | 141.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3042053]138.82 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]137.6 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]137.8 Ų [M-H]- |
| Schmelzpunkt | 215 °C (dec.)(lit.) |
| Siedepunkt | 341.49°C (rough estimate) |
| Dichte | 1.2621 (rough estimate) |
| Brechungsindex | 1.4950 (estimate) |
| Lagerbedingungen | -20°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.61±0.54(Predicted) |
| Farbe | light yellow |
| BRN | 172966 |
| InChI | 1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15) |
| InChIKey | RSTKLPZEZYGQPY-UHFFFAOYSA-N |
| SMILES | OC(=O)C(=O)Cc1c[nH]c2ccccc12 |
| CAS Datenbank | 392-12-1(CAS DataBase Reference) |
| NIST chemische Informationen | Indole-3-pyruvic acid(392-12-1) |
| EPA chemische Informationen | Indole-3-pyruvic acid (392-12-1) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| RTECS-Nr. | NM1880000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Indole-3-pyruvic acid can be used:As a precursor for the synthesis of chromopyrrolic acid by a heme-containing enzyme.As a reactant in the Biginelli-like scaffold syntheses.