Indole-4-carboxylic acid

HCID 595229CAS 2124-55-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cccc2[nH]ccc12
InChIKey: ROGHUJUFCRFUSO-UHFFFAOYSA-N
Summenformel: C9H7NO2
Durchschnittliche Molmasse: 161,16 g/mol
Monoisotopische Masse: 161,04767846

Namen und Bezeichner

Bevorzugter Name: Indole-4-carboxylic acid
IUPAC: 1H-indole-4-carboxylic acid
Englischer Name: Indole-4-carboxylic acid
Summenformel: C9H7NO2
Molmasse: 161.16

Namen und Synonyme

Indole-4-carboxylic acid2124-55-2DTXSID60344230RefChem:790971DTXCID70295305621-279-01H-Indole-4-carboxylic acidIndole-4-Carboxylicacid4-Carboxyindole1h-4-indolecarboxylic acidMFCD00009739indol-4-yl carboxylic acid

Weitere Namen anzeigen

JACS-2124-55-24-Carboxy-1H-indoleRARECHEM AL BE 1201Indole-4-Carbocylic acidMethyl-indole-4-carboxylat

SCHEMBL402574-INDOLECARBOXYLIC ACIDAKOS000265423AC-3145NCGC00324814-01SY004026EN300-41008AB01320195-02

Datenbank-Bezeichner

CAS: 2124-55-2
PubChem CID: 595229
DTXSID: DTXSID60344230
ChEMBL: CHEMBL2018157
EC Number: 621-279-0
Nikkaji: J236.660F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 193

Physikochemische Eigenschaften

Schmelzpunkt: 213 · 213-214 °C (lit.)
Siedepunkt: 213 · 213-214℃
Dichte: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.9 · 3.90±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Beige
InChI: InChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)
InChIKey: ROGHUJUFCRFUSO-UHFFFAOYSA-N
SMILES: N1C2=C(C(C(O)=O)=CC=C2)C=C1
CAS Datenbank: 2124 · 2124-55-2(CAS DataBase Reference)

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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of substituted indole derivatives as histamine H3 antagonistsReactant for preparation of potent and selective inhibitors of human reticulocyte 15-lipoxygenase-1Reactant for preparation of inhibitors of Gli1-mediated transcription in Hedgehog pathwayReactant for preparation of pyridinyl carboxylates as SARS-CoV 3CL proinhibitorsReactant for preparation of substituted bipiperidinylmethyl amides as CCR3 membrane binding ligandsReactant for preparation of indole amide hydroxamic acids as potent inhibitors of histone deacetylasesReactant for preparation of 2-[[[4′-chloro-[1,1-biphenyl]-4-yl]thio]methyl]-N-hydroxybutanamide derivatives as specific metalloproteinase