Chinolin-4-carbonsure

4-QUINOLINECARBOXYLIC ACID · Cinchonic acid · Quinoline-4-carboxylic · USAF D-2 · NSC 13138 · AKOS BC-0749 · cinchoninicacid · AKOS BBS-00005335

Identifikatoren & physikalische Daten

CAS No.	486-74-8
Summenformel	C10H7NO2
Durchschnittliche Molmasse	173,17 g/mol
Monoisotopische Masse	173,04767847 g/mol
SMILES	O=C(O)c1ccnc2ccccc12
InChIKey	VQMSRUREDGBWKT-UHFFFAOYSA-N
PubChem CID	10243
ChEMBL	CHEMBL4435617
ChEBI	CHEBI:18311
EC No.	207-640-1
DTXSID	DTXSID20197567
Lokaler Name	Chinolin-4-carbonsure

XLogP	0,5
Polarare Oberfläche (TPSA)	50,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	1
Schwere Atome	13
Formalladung	0
Komplexität	205
Physical Description	Cream-colored to light brown powder[Alfa Aesar MSDS]
Collision Cross Section	133.4 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]134.3 Å² [M-H]- [CCS Type: DT133.5 Å² [M+H]+134.6 Å² [M-H]-
Schmelzpunkt	254-255 °C (lit.)
Siedepunkt	348.7±15.0 °C(Predicted)
Dichte	1.339±0.06 g/cm3(Predicted)
Lagerbedingungen	2-8°C
Löslichkeit	Soluble in DMSO
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	1.03±0.10(Predicted)
Farbe	White to Light yellow
BRN	5224
InChI	InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
InChIKey	VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES	N1C2C(=CC=CC=2)C(C(O)=O)=CC=1
CAS Datenbank	486-74-8(CAS DataBase Reference)

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenübersicht	Intraperitoneal LD50 (mouse) = 200 mg/kg[RTECS] An irritant[Alfa Aesar MSDS] See Quinoline.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29334900
RTECS-Nr.	GD3850000
R-Sätze (R)	36/37/38-36/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36-37/39
Gefahrenklasse	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
Lagerklasse	11 - Combustible Solids

Quinoline-4-carboxylic Acid for small therapeutic agent compounds.