Grundinformationen
- 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
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
392-12-1- PubChem CID
- 803
- DTXSID
DTXSID3042053- ChEMBL
CHEMBL485012- ChEBI
CHEBI:29750- UNII
- 4QM0LT13A8
- EC Number
- 206-874-1
- Nikkaji
- J39.033J
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
- BRN
- 172966 · 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 · 392-12-1(CAS DataBase Reference)
- NIST chemische Informationen
- -3 · Indole-3-pyruvic acid(392-12-1)
- EPA chemische Informationen
- -3 · Indole-3-pyruvic acid (392-12-1)
Sicherheit und Regulatorisches
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
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
Anbieter50 Anbieter
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
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