2-Chloroquinoline-4-carboxylic acid

HCID 230582CAS 5467-57-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cc(Cl)nc2ccccc12
InChIKey: ICNCOMYUODLTAI-UHFFFAOYSA-N
Summenformel: C10H6ClNO2
Durchschnittliche Molmasse: 207,61 g/mol
Monoisotopische Masse: 207,00870611

Namen und Bezeichner

Bevorzugter Name: 2-Chloroquinoline-4-carboxylic acid
IUPAC: 2-chloroquinoline-4-carboxylic acid
Englischer Name: 2-Chloroquinoline-4-carboxylic acid
Summenformel: C10H6ClNO2
Molmasse: 207.61

Namen und Synonyme

2-chloroquinoline-4-carboxylic acidDTXSID40282368RefChem:470530DTXCID30233521679-916-35467-57-2MFCD000239404-Quinolinecarboxylic acid, 2-chloro-2-CHLORO-4-CARBOXY QUINOLINE2-Chloro-quinoline-4-carboxylic acidNSC25654Oprea1_493520

Weitere Namen anzeigen

AKOS BB-6908A-CHLORO CINCHONINIC ACID2-Chloroquinoline-4-CarboxylicAci2-Chloroquinoline-4-carboxylic Acid >

MLS000713994NSC-25654SMR000273475SR-01000596891SR-01000596891-12-chloroc2-Chloro-4-quinolinecarboxylic acid2-chlorocinchoninic acid

Datenbank-Bezeichner

CAS: 5467-57-2
PubChem CID: 230582
DTXSID: DTXSID40282368
ChEMBL: CHEMBL1887535
EC Number: 679-916-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 234

Experimentelle und physikochemische Eigenschaften

Solubility>31.1 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 244 °C · 244 °C
Siedepunkt: 368.7 · 368.7±22.0 °C(Predicted)
Dichte: 1.469 · 1.469±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.17 · 2.17±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
InChIKey: ICNCOMYUODLTAI-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C(C(O)=O)=CC=1Cl
CAS Datenbank: 5467 · 5467-57-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

hs_code: 2933491090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden2-Chloroquinoline-4-carboxylic Acid is an intermediate used to prepare dimethyl(naphthalenecarbonyl)aminobenzoic acids as potent and selective EP4 antagonists.