Chinolin-3-carbonsure

Quinoline-3-carboxylic acid

HCID 80971CAS 6480-68-8

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Grundinformationen

Standard-SMILES: O=C(O)c1cnc2ccccc2c1
InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
Summenformel: C10H7NO2
Durchschnittliche Molmasse: 173,17 g/mol
Monoisotopische Masse: 173,04767846

Überblick

quinoline-3-carboxylic acid has been reported in Portulaca oleracea with data available.

Namen und Bezeichner

Bevorzugter Name: Quinoline-3-carboxylic acid
IUPAC: quinoline-3-carboxylic acid
Lokaler Name: Chinolin-3-carbonsure
Englischer Name: 3-Quinolinecarboxylic acid
Summenformel: C10H7NO2
Molmasse: 173.17

Namen und Synonyme

Quinoline-3-carboxylic acid3-Quinolinecarboxylic acidEINECS 229-337-3DTXSID90215101NSC 403263RefChem:178257DTXCID50137592229-337-3DJXNJVFEFSWHLY-UHFFFAOYSA-N6480-68-83-Quinoline carboxylic acidMFCD00006770

Weitere Namen anzeigen

AKOS BBS-000053333-Carboxyquinoline.RARECHEM AL BO 12563-Quinolinecarboxylic acid 98%3-Quinolinecarboxylic acid,98%3-Quinolinecarboxylic Acid >Quinoline-3-carboxylic acid 97%Quinoline-3-carboxylic acid ,98%

3-quinolylcarboxylic acidNSC-403263CHEMBL275098NSC403263DS-0491FS-2157SB67442AC-12219

Datenbank-Bezeichner

CAS: 6480-68-8
PubChem CID: 80971
DTXSID: DTXSID90215101
ChEMBL: CHEMBL275098
UNII: D98JB7TM7H
EC Number: 229-337-3
Nikkaji: J225.146I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 277 · 277-280 °C (lit.)
Siedepunkt: 303.81 °C · 303.81°C (rough estimate)
Dichte: 1.2427 · 1.2427 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 2.2 · 2.20±0.30(Predicted)
Farbe: White to slightly beige
BRN: 126542 · 126542
InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
InChIKey: DJXNJVFEFSWHLY-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(C(O)=O)C=1
CAS Datenbank: 6480 · 6480-68-8(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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.