Grundinformationen
- Standard-SMILES
O=C(O)c1c[nH]c2ccccc12- InChIKey
KMAKOBLIOCQGJP-UHFFFAOYSA-N- Summenformel
- C9H7NO2
- Durchschnittliche Molmasse
- 161,16 g/mol
- Monoisotopische Masse
- 161,04767846
Überblick
Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of an indole-3-carboxylate.
Namen und Bezeichner
- Bevorzugter Name
- Indole-3-Carboxylic Acid
- IUPAC
- 1H-indole-3-carboxylic acid
- Lokaler Name
- Indol-3-carbonsure
- Englischer Name
- Indole-3-carboxylic acid
- Summenformel
- C9H7NO2
- Molmasse
- 161.16
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
771-50-6- PubChem CID
- 69867
- DTXSID
DTXSID50227886- ChEMBL
CHEMBL387527- ChEBI
CHEBI:24809- UNII
- 59711R38B0
- EC Number
- 212-231-6
- Nikkaji
- J113.034J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 53,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 193
Experimentelle und physikochemische Eigenschaften
LogP
1.99
1.99
Physikochemische Eigenschaften
- Schmelzpunkt
- 232 · 232-234 °C (dec.)(lit.)
- Siedepunkt
- 287.44 °C · 287.44°C (rough estimate)
- Dichte
- 1.248 · 1.2480 (rough estimate)
- Brechungsindex
- 1.505 · 1.5050 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 95 % · Soluble in 95% Ethanol: 50 mg/ml, also soluble in methanol.
- pka
- 3.9 · 3.90±0.10(Predicted)
- Aggregatzustand
- Powder
- Farbe
- Light beige
- BRN
- 129435 · 129435
- InChI
- InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
- InChIKey
- KMAKOBLIOCQGJP-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(C(O)=O)=C1
- CAS Datenbank
- 771 · 771-50-6(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29339900
- RTECS-Nr.
- NK7882892
- risk_code
- 36/37/38-21/22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36/37/39-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Darstellung
synthetischeindole-3-carboxylic acid can be synthesized by the hydrolysis reaction of 3-trichloroacetyl indole: add 235g 3-trichloroacetyl indole into 1000ml methanol, slowly drop an appropriate amount of 50% KOH solution, heat up and reflux for 18 hours, cool to room temperature, The methanol was recovered by concentration, and the residual liquid was left; 1500 ml of water was added to the residual liquid, hydrochloric acid was added dropwise to adjust pH=3~4, and then filtered, and the solid obtained by filtration was dried to obtain 144g of indole-3-carboxylic acid crude product; The crude product was slurried with 100g of ethyl acetate for 25 minutes,filtered and dried to obtain indole-3-carboxylic acid (137g, yield 91.8%).
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.
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