1H-Indole-1-acetic acid

HCID 90448CAS 24297-59-4

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Grundinformationen

Standard-SMILES: O=C(O)Cn1ccc2ccccc21
InChIKey: WQJFIWXYPKYBTO-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Überblick

Indole-1-acetic acid is an indolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an indol-1-yl group. It is a monocarboxylic acid and an indolyl carboxylic acid. It is functionally related to an acetic acid.

Namen und Bezeichner

Bevorzugter Name: 1H-Indole-1-acetic acid
IUPAC: 2-indol-1-ylacetic acid
Englischer Name: Indol-1-yl-acetic acid
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

24297-59-41H-Indole-1-acetic acidIndole-1-acetic acid1H-Indol-1-ylacetic acidCHEBI:72814AI3-62651DTXSID00179023NSC 75866RefChem:79877DTXCID30101514WQJFIWXYPKYBTO-UHFFFAOYSA-N2-(1H-indol-1-yl)acetic acid

Weitere Namen anzeigen

VITAS-BB TBB000210N-lindolaceticacidN-indole acetic acid1- Indole Acetic acid1-Indoleaceticacid,95%

Indol-1-yl-acetic acid2-indol-1-ylacetic acidMFCD00047262(1-Indolyl)acetic Acid1-indoleacetic acidindol-1-ylacetic acidINDOLE-N-ACETIC ACIDMLS000736824

Datenbank-Bezeichner

CAS: 24297-59-4
PubChem CID: 90448
DTXSID: DTXSID00179023
ChEMBL: CHEMBL1333950
ChEBI: CHEBI:72814
EC Number: 624-396-5
Nikkaji: J530.261G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Experimentelle und physikochemische Eigenschaften

LogP1.92

Physikochemische Eigenschaften

Schmelzpunkt: 168 to · 168.0 to 172.0 °C
Siedepunkt: 384.5 · 384.5±25.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetone (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.31 · 4.31±0.10(Predicted)
Farbe: Light Orange to Dark Orange
CAS Datenbank: 24297 · 24297-59-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

hs_code: 2933998090
hazard_code: Xi
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenIndol-1-yl-acetic Acid is a reactant used in the preparation of conformationally restrained analogs of pravadoline; nanomolar potent, enantioselective, (aminoalkyl)indole agonists of the cannabinoid receptor.