2-Oxo-1,3-dihydroindole-6-carboxylic acid

HCID 7213323CAS 33495-09-9

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Grundinformationen

Standard-SMILES: O=C1Cc2ccc(C(=O)O)cc2N1
InChIKey: IIKVTJWRBSYRSA-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Namen und Bezeichner

Bevorzugter Name: 2-Oxo-1,3-dihydroindole-6-carboxylic acid
IUPAC: 2-oxo-1,3-dihydroindole-6-carboxylic acid
Englischer Name: 2-Oxo-2,3-dihydro-1H-indole-6-carboxylic acid
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

2-oxo-1,3-dihydroindole-6-carboxylic Acid33495-09-9RefChem:477640857-303-3334952-09-92-oxoindoline-6-carboxylic acid6-Carboxyoxindole2-Oxo-2,3-dihydro-1H-indole-6-carboxylic acid2-Oxo-indoline-6-carboxylic AcidMFCD014158012-OXINDOLE-6-CARBOXYLIC ACID1H-Indole-6-carboxylic acid, 2,3-dihydro-2-oxo-

Weitere Namen anzeigen

RARECHEM AL BO 09846-Carboxyl-2-oxindoleIntedanib Impurity 306-OXINDOLECARBOXYLIC ACIDOXINDOLE-6-CARBOXYLIC ACID2-Oxyindole-6-carboxylic acid

Nintedanib Impurity 34Intedanib Impurity ANintedanib Impurity 123QL6B6GZ98USCHEMBL3988182-oxoindoline-6-carboxylicacid2-indolinone-6-carboxylic acidorb3181159

Datenbank-Bezeichner

CAS: 33495-09-9、334952-09-9
PubChem CID: 7213323
DTXSID: DTXSID90428451
UNII: QL6B6GZ98U
EC Number: 857-303-3、884-268-1
Nikkaji: J2.811.574A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 251

Physikochemische Eigenschaften

Siedepunkt: 438.1 · 438.1±45.0 °C(Predicted)
Dichte: 1.433 · 1.433±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.94 · 3.94±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]