4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl-

HCID 67024

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 117-57-7
Standard-SMILES: Cc1nc2ccccc2c(C(=O)O)c1O
InChIKey: RVGATDHHYVSTQG-UHFFFAOYSA-N
Summenformel: C11H9NO3
Durchschnittliche Molmasse: 203,19 g/mol
Monoisotopische Masse: 203,05824315

Namen und Bezeichner

Bevorzugter Name: 4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl-
IUPAC: 3-hydroxy-2-methylquinoline-4-carboxylic acid
Englischer Name: 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid
Summenformel: C11H9NO3
Molmasse: 203.19

Namen und Synonyme

117-57-73-Hydroxy-2-methylquinoline-4-carboxylic acid3-Hydroxy-2-methyl-4-quinolinecarboxylic acid4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl-EINECS 204-198-1DTXSID5059458NSC 64848RefChem:526697DTXCID10334044Quinolinecarboxylic acid, 3hydroxy2methyl204-198-1Maybridge1_004368

Weitere Namen anzeigen

Oxyquinaldinecarboxylic acidTIMTEC-BB SBB0004173-Hydroxy -4-carboxylic acid3-Hydroxyquinaldine-4-Carboxylic3-Hydroxy-2-methyl cinchoninic acid3-HYDROXYQUINOLONE-4-CARBOXYLIC ACID2-Methyl-3-hydroxy-4-carboxyquinoline3-Hydroxy-2-methyl-4-chinolincarbonsure

MFCD000448503-Oxyquinaldine-4-carboxylic3-Hydroxy-4-carboxyquinaldineCinchoninic acid, 3-hydroxy-2-methyl-3-Hydroxy-2-methylcinchoninic acid3-Hydroxy-4-quinaldinecarboxylic acid3-Hydroxyquinaldine-4-carboxylic acid3-hydroxy-2-methyl-quinolin-4-carboxylic acid

Datenbank-Bezeichner

CAS: 117-57-7
PubChem CID: 67024
DTXSID: DTXSID5059458
EC Number: 204-198-1
Nikkaji: J69.000G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 70,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 256

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Quinolines

Physical DescriptionYellow to green powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 235 °C · 235 °C (dec.) (lit.)
Siedepunkt: 341.49 °C · 341.49°C (rough estimate)
Dichte: 1.2621 · 1.2621 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.495 · 1.4950 (estimate)
Flammpunkt: 252 °C · 252 °C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 0.04 g/L · 0.04 g/L (20°C)
pka: 0.74 · 0.74±0.10(Predicted)
Wasserlöslichkeit: 0.04 g/L · 0.04 g/L (20 ºC)
InChI: InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)
InChIKey: RVGATDHHYVSTQG-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C(C(O)=O)=C(O)C=1C
LogP: 2.9 · 2.9
CAS Datenbank: 117 · 117-57-7(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl- (117-57-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (18.4%): 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 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.