Grundinformationen
- Standard-SMILES
O=C(O)c1ccc2cc[nH]c2c1- InChIKey
GHTDODSYDCPOCW-UHFFFAOYSA-N- Summenformel
- C9H7NO2
- Durchschnittliche Molmasse
- 161,16 g/mol
Namen und Bezeichner
- Bevorzugter Name
- 1H-indole-6-carboxylic acid
- IUPAC
- 1H-indole-6-carboxylic acid
- Englischer Name
- Indole-6-carboxylic acid
- Summenformel
- C9H7NO2
- Molmasse
- 161.16
Namen und Synonyme
1H-Indole-6-carboxylic acid1670-82-2RefChem:438763605-464-3Indole-6-carboxylic acid6-carboxyindole6-Indolecarboxylic acid261352-47-0MFCD002104416-carboxy-1H-indole1H-INDOLE-6-CARBOXYLICACID, RADICAL ION(1+) (9CI)CHEMBL1229732
Weitere Namen anzeigen
RARECHEM AL BO 0290RARECHEM AL BE 1265TIMTEC-BB SBB000134Indole-6-methyl acidLABOTEST-BB LT00441293Indole-6-carboylic acid
Indole-6-carboxylic acid, 97%HMS1530P11HY-W015420AC-3144SB10578F2158-0225MLS0000396331F1
Datenbank-Bezeichner
- CAS
1670-82-2- PubChem CID
- 595230
- ChEMBL
CHEMBL1229732- EC Number
- 605-464-3
- Nikkaji
- J1.253.220B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- 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
Physikochemische Eigenschaften
- Schmelzpunkt
- 249 · 249-253 °C(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.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 4.44 · 4.44±0.30(Predicted)
- Aggregatzustand
- Powder
- Farbe
- Yellow-beige to orange-brown
- BRN
- 123991 · 123991
- InChI
- InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
- InChIKey
- GHTDODSYDCPOCW-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(C(O)=O)=C2)C=C1
- CAS Datenbank
- 1670 · 1670-82-2(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.
Warning
H302 (36.4%): 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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (36.4%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38-21/22-20/21/22-51-36-22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-37/39-26
Chemie und Industrie
Anwendungen
Verwenden• ;Reactant for preparation of D-glutamic acid-based inhibitors of E. coli MurD ligase1• ;Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors2• ;Reactant for preparation of amide conjugates with ketoprofen, as inhibitors of Gli1-mediated transcription in Hedgehog pathway3• ;Reactant for preparation of piperazine-bisamide analogs as human growth hormone secretagogue receptor antagonists for treatment of obesity4• ;Reactant for preparation of pyridinyl carboxylates via esterification with chlorohyd
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