5-Hydroxyindol-2-carbonsure

5-Hydroxyindole-2-carboxylic acid

HCID 88958

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Grundinformationen

CAS: 21598-06-1
Standard-SMILES: O=C(O)c1cc2cc(O)ccc2[nH]1
InChIKey: BIMHWDJKNOMNLD-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Überblick

5-Hydroxyindole-2-carboxylic acid is an indolyl carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 5-Hydroxyindole-2-carboxylic acid
IUPAC: 5-hydroxy-1H-indole-2-carboxylic acid
Lokaler Name: 5-Hydroxyindol-2-carbonsure
Englischer Name: 5-Hydroxyindole-2-carboxylic acid
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

21598-06-15-Hydroxyindole-2-carboxylic acid5-Hydroxy-1H-indole-2-carboxylic acid5-Hydroxy-2-indolecarboxylic acid5XP5R85YFDNSC 1173381H-Indole-2-carboxylic acid, 5-hydroxy-NSC-117338DTXSID50175959EINECS 244-468-6RefChem:102889DTXCID7098450

Weitere Namen anzeigen

5-HO-ICA5-Hydroxyindole-2-carboxylicacid,97%5-Hydroxy-2-indolecarboxylic acid 98%5-Hydroxyindole-2-carboxylic acid 98%5-Hydroxy-2-indolecarboxylic acid,98%

244-468-6BIMHWDJKNOMNLD-UHFFFAOYSA-NMFCD000056155-Hydroxyindole-2-carboxylicacidNSC117338Oprea1_4122525-Hydroxyindole-2-carboxylic acid, 98%SY039818

Datenbank-Bezeichner

CAS: 21598-06-1
PubChem CID: 88958
DTXSID: DTXSID50175959
ChEMBL: CHEMBL1368373
ChEBI: CHEBI:167509
UNII: 5XP5R85YFD
EC Number: 244-468-6
Nikkaji: J226.235E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 73,3 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Schmelzpunkt: 249 °C · 249 °C (dec.) (lit.)
Siedepunkt: 309.06 °C · 309.06°C (rough estimate)
Dichte: 1.3312 · 1.3312 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: chloroform/ethanol (1:1): soluble50mg/mL, clear to slightly hazy, yellow to brown
Aggregatzustand: Fuming Liquid
pka: 4.38 · 4.38±0.30(Predicted)
Farbe: Clear colorless to slightly yellow
BRN: 153214 · 153214
CAS Datenbank: 21598 · 21598-06-1(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 45 reports by companies from 4 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: 36/37/38-21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;Reactant for preparation of indole C5-O-substituted seco-cyclopropylindole analogs as potential anticancer agents• ;Reactant for microwave combinatorial synthesis of indolic arylpiperazine derivatives as ligands for 5-HT1A, 5-HT2A, and 5-HT2C receptors1• ;Reactant for preparation of melanins as novel nature-inspired radioprotectors2• ;Reactant for preparation of 5-Hydroxyindole-2-carboxylic acid amides as histamine-3 receptor inverse agonists for the treatment of obesity3• ;Reactant for preparation of conformationally constrained peptidomimetic inhibitors of signal