6-methoxy-1H-indole-2-carboxylic acid

HCID 410327CAS 16732-73-3

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Grundinformationen

Standard-SMILES: COc1ccc2cc(C(=O)O)[nH]c2c1
InChIKey: XNBGANWAZJWOHS-UHFFFAOYSA-N
Summenformel: C10H9NO3
Durchschnittliche Molmasse: 191,18 g/mol
Monoisotopische Masse: 191,05824315

Namen und Bezeichner

Bevorzugter Name: 6-methoxy-1H-indole-2-carboxylic acid
IUPAC: 6-methoxy-1H-indole-2-carboxylic acid
Englischer Name: 6-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID
Summenformel: C10H9NO3
Molmasse: 191.18

Namen und Synonyme

6-Methoxy-1H-indole-2-carboxylic acidRefChem:543576692-318-716732-73-36-Methoxyindole-2-carboxylic acid1h-indole-2-carboxylic acid, 6-methoxy-MFCD015488236-Methoxy-1H-indole-2-carboxylic Acid; 6-Methoxy-1H-indole-2-carboxylic Acid; 6-Methoxyindole-2-carboxylic Acid; NSC 27988NSC27988BAS 06489245A1CO7Oprea1_070191

Weitere Namen anzeigen

NSC 27988AKOS JY20825596-Methoxindole-2-Carboxylic Acid6-Methoxy-1H-indole-2-carboxylic aci6-Methoxy-1H-indol-2-carboxylic acid6-Methoxyindole-2-carboxylicacid,95%Indole-2-carboxylic acid, 6-methoxy-6-Methoxyindole-2-carboxylic acid 95%

SCHEMBL335655SCHEMBL7880276SCHEMBL30189510DTXSID10328449HMS3446G14ALBB-006745BBL020243NSC-27988

Datenbank-Bezeichner

CAS: 16732-73-3
PubChem CID: 410327
DTXSID: DTXSID10328449
EC Number: 692-318-7
Nikkaji: J551.964K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 62,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 231

Physikochemische Eigenschaften

Schmelzpunkt: 198 · 198-203℃
Siedepunkt: 447.6 · 447.6±25.0 °C(Predicted)
Dichte: 1.381 · 1.381±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly)
pka: 4.54 · 4.54±0.30(Predicted)
Aggregatzustand: Solid
Farbe: Light Pink
InChI: 1S/C10H9NO3/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h2-5,11H,1H3,(H,12,13)
InChIKey: XNBGANWAZJWOHS-UHFFFAOYSA-N
SMILES: COc1ccc2cc([nH]c2c1)C(O)=O
CAS Datenbank: 16732 · 16732-73-3(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 44 reports by companies from 5 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: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;Reactant for demethylation reactions using ionic liquids under microwave irradiation1• ;Reactant for preparation of pyrazinoindoledione via Ugi reaction and microwave-assisted cyclization2• ;Reactant for preparation of isoquinolinecarboxamides and their derivatives as opioid receptor antagonists3• ;Synthetic intermediate for preparation of indole fatty alcohol derivatives4• ;Reactant for preparation of acylaminoalkylindoles as MT2-selective melatonin antagonists5