Indol-3-brentzraubensaeuremonohydrat

Indole-3-pyruvic acid

HCID 803CAS 392-12-1

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

Indole-3-pyruvic acid392-12-1indolepyruvateindol-3-yl pyruvic acidDTXSID30420531H-Indole-3-propanoic acid, alpha-oxo-alpha-Oxo-1H-indole-3-propanoic acid4QM0LT13A8NSC-88874DTXCID10220533-(1H-indol-3-yl)-2-oxidanylidene-propanoic acidRefChem: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-pyruvate3-Indolylpyruvic acidIndolepyruvic acid3-(indol-3-yl)pyruvic acidIndolyl-3-pyruvate3-(3-Indolyl)-2-oxopropanoic acid

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

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 4 Einträge

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)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 3 Einträge

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

上海康恩博医药科技有限公司17510465506 · [email protected]
上海策嵘生物科技有限公司[email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
南京修合医药科技有限公司19848384152 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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

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