4-퀴놀린카르복시산

4-퀴놀린카르복시산 · 4-퀴놀린카복실산 · 4-QUINOLINECARBOXYLIC ACID · Cinchonic acid · Quinoline-4-carboxylic · USAF D-2 · NSC 13138 · AKOS BC-0749

식별자 및 물리적 특성

CAS No.	486-74-8
분자식	C10H7NO2
평균 분자량	173.17 g/mol
단동위원소 질량	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
현지명	4-퀴놀린카르복시산

XLogP	0.5
극성 표면적	50.2
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	1
무거운 원자 수	13
형식 전하	0
복잡도	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]-
녹는점	254-255 °C (lit.)
끓는 점	348.7±15.0 °C(Predicted)
밀도	1.339±0.06 g/cm3(Predicted)
저장 조건	2-8°C
용해도	DMSO에 용해됨
물리적 상태	powder to crystal
pKa(산도 계수)	1.03±0.10(Predicted)
색상	흰색에서 밝은 노란색
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

white to light yellow crystal powder

GHS 분류	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.
유해성 요약	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%)
수질 위해 등급(WGK)	3
RTECS 번호	GD3850000
관세 코드	29334900
위험 문구(R)	36/37/38-36/38
위험 표시	Xi
안전 문구(S)	26-36-37/39
위험 등급	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

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