Rhein

RHUBARB EXTRACT · CASSIC ACID · 4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid · 4,5-DIHYDROXYANTHRAQUINONE-2-CARBOXYLIC ACID · Rheinic acid · Rhein synthetic · 1,8-DIHYDROXYANTHRAQUINONE-3-CARBOXYLIC ACID · RHEIN

https://huagongshe.com/ko/chemical/10168

식별자 및 물리적 특성

CAS No.	478-43-3
분자식	C15H8O6
평균 분자량	284.22 g/mol
단동위원소 질량	284.03208798 g/mol
SMILES	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey	FCDLCPWAQCPTKC-UHFFFAOYSA-N
PubChem CID	10168
ChEMBL	CHEMBL418068
ChEBI	CHEBI:8825
EC No.	207-521-4
DTXSID	DTXSID4026000

화학 및 물리적 성질

XLogP	2.2
극성 표면적	112
수소 결합 공여자 수	3
수소 결합 수용자 수	6
회전 가능 결합 수	1
무거운 원자 수	21
형식 전하	0
복잡도	487
의약품	Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Metabolite of Senna
지질	Polyketides [PK] -> Aromatic polyketides [PK13] -> Anthracenes and phenanthrenes [PK1304]
농약	Biocide
LogP(분배 계수)	3.68
용해도	less than 1 mg/mL at 63 °F (NTP, 1992)DMSO(약간 용해됨), 메탄올(약간 용해됨)
끓는 점	Sublimes (NTP, 1992)346.72°C (rough estimate)
녹는점	610 °F (NTP, 1992)>300321 °C≥300 °C (lit.)
Physical Description	Rhein appears as yellow needles (from methanol) or yellow-brown powder. (NTP, 1992)Solid
밀도	1.3269 (rough estimate)
굴절률	1.4413 (estimate)
저장 조건	2-8°C
물리적 상태	Solid
pKa(산도 계수)	3.17±0.20(Predicted)
색상	노란색에서 진한 주황색까지
용해도	17&C에서 <0.1g/100mL
Merck	14,8176
BRN	2222155
안정성	흡습성
화장품 원료 기능	항균
InChI	1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
InChIKey	FCDLCPWAQCPTKC-UHFFFAOYSA-N
SMILES	OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
LogP(분배 계수)	4.290 (est)
EPA	2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo- (478-43-3)

화학적 성질

Yellowish Brown Solid

안전 및 규제

GHS 분류	WarningH315 (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 78 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26074
화재 위험	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
건강 유해성	SYMPTOMS: This chemical is an irritant.
반응성 그룹	Acids, Carboxylic
Reactivity Profile	RHEIN forms a red potassium salt and a pink sodium salt.
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
소화	Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
응급 처치	EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
비화재 누출 대응	SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

용도

Rhein is used to inhibit growth factor beta-1 induced plasminogen activator inhibitor-1 in endothelial cells. It acts as an antibacterial agent against Staphylococcus aureus. It is also used as a laxative. Further, it is employed as a pharmaceutical intermediate.

일반 설명

Yellow needles (from methanol) or yellow-brown powder.