Indol-3-brentzraubensaeuremonohydrat
Indole-3-pyruvic acid
Grundinformationen
- CAS
392-12-1- Standard-SMILES
O=C(O)C(=O)Cc1c[nH]c2ccccc12- InChIKey
RSTKLPZEZYGQPY-UHFFFAOYSA-N- Summenformel
- C11H9NO3
- Durchschnittliche Molmasse
- 203,19 g/mol
- Monoisotopische Masse
- 203,05824315
Überblick
3-(indol-3-yl)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.
Namen und Bezeichner
- Bevorzugter Name
- Indole-3-pyruvic acid
- IUPAC
- 3-(1H-indol-3-yl)-2-oxopropanoic acid
- Lokaler Name
- Indol-3-brentzraubensaeuremonohydrat
- Englischer Name
- 3-(3-Indolyl)-2-oxopropanoic acid
- Summenformel
- C11H9NO3
- Molmasse
- 203.19
Namen und Synonyme
Indole-3-pyruvic acid392-12-1indolepyruvateindol-3-yl pyruvic acid1H-Indole-3-propanoic acid, alpha-oxo-alpha-Oxo-1H-indole-3-propanoic acidDTXSID30420534QM0LT13A8NSC-888743-(1H-indol-3-yl)-2-oxidanylidene-propanoic acidDTXCID1022053RefChem:790954
Weitere Namen anzeigen
indole-3-pyruvicIndole-3-pyrubateTIMTEC-BB SBB003515INDOLE PYRUVIC ACID3-INDOLEPYRUVIC ACIDb-Indolepyruvic acid
206-874-13-(1H-Indol-3-yl)-2-oxopropanoic acidIndole-3-pyruvateIndolepyruvic acid3-Indolylpyruvic acid3-(indol-3-yl)pyruvic acidIndolyl-3-pyruvate3-(3-Indolyl)-2-oxopropanoic acid
Datenbank-Bezeichner
- CAS
392-12-1- PubChem CID
- 803
- DTXSID
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 70,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 277
Experimentelle und physikochemische Eigenschaften
Collision Cross Section
141.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3042053]
138.82 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
137.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
137.8 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 215 °C · 215 °C (dec.)(lit.)
- Siedepunkt
- 341.49 °C · 341.49°C (rough estimate)
- Dichte
- 1.2621 · 1.2621 (rough estimate)
- Brechungsindex
- 1.495 · 1.4950 (estimate)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 2.61 · 2.61±0.54(Predicted)
- Farbe
- light yellow
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (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.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 8-10-23
- wgk
- 3
- hs_code
- 2933998090
- RTECS-Nr.
- NM1880000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Drugs used to prevent SEIZURES or reduce their severity.
Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.
Substances that eliminate free radicals. Among other effects, they protect PANCREATIC ISLETS against damage by CYTOKINES and prevent myocardial and pulmonary REPERFUSION INJURY.
Anwendungen
VerwendenIndole-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.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum
Zugehörige Reaktionen
48
Notizen zur Verbindung
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