Candesartan Cilexetil

Atacand · Candesartan cilexeti · Blopress · Candesartan cilexetil for peak identification · tcv116 · exetiL · TCY 116 · Candestartan

https://huagongshe.com/ko/chemical/2540

식별자 및 물리적 특성

CAS No.	145040-37-5
분자식	C33H34N6O6
평균 분자량	610.7 g/mol
SMILES	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey	GHOSNRCGJFBJIB-UHFFFAOYSA-N
PubChem CID	2540
ChEMBL	CHEMBL1014
ChEBI	CHEBI:3348
EC No.	627-030-2
DTXSID	DTXSID5020239

화학 및 물리적 성질

XLogP	7
극성 표면적	143
수소 결합 공여자 수	1
수소 결합 수용자 수	10
회전 가능 결합 수	13
무거운 원자 수	45
형식 전하	0
복잡도	962
의약품	PharmaceuticalsPharmaceuticals -> Used in Switzerland
Human Drugs	FDA approved drugs -> Active ingredient
Collision Cross Section	242.2 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID5020239]241.5 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
녹는점	168-170C
끓는 점	843.3±75.0 °C(Predicted)
밀도	1.37±0.1 g/cm3(Predicted)
저장 조건	2-8°C
용해도	DMSO: ≥15mg/mL
pKa(산도 계수)	pKa 3.55 (H2O t=25.0 I=0.025) (Uncertain)5.91(H2O t=25.0 I=0.025) (Uncertain)
물리적 상태	가루
색상	흰색에서 베이지색
Merck	14,1739
BCS Class	2
주요 응용	의약품(소분자)
InChIKey	GHOSNRCGJFBJIB-UHFFFAOYSA-N
SMILES	C1(OCC)N(CC2=CC=C(C3=CC=CC=C3C3=NNN=N3)C=C2)C2=C(C(OC(OC(OC3CCCCC3)=O)C)=O)C=CC=C2N=1

화학적 성질

It appears as a white or off-white powder.It is soluble in methanol but insoluble in water.

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 0.5% (1 of 197) of reports.DangerH302 (26.9%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 197 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (26.9%)
Drug Induced Liver Injury	Drug Induced Liver Injury Rank (DILIrank 2.0)Candesartan cilexetilvLess-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015
수질 위해 등급(WGK)	3
RTECS 번호	DD6672500
독성	dog,LD50,oral,> 2gm/kg (2000mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 406, 2000.
관세 코드	29339953
위험 문구(R)	20/21/22-36/37/38-50-48/20-61
위험 표시	Xn,N,T
안전 문구(S)	26-36-61-45-53
위험 등급	Repr. 1BSTOT RE 2 Oral
저장 분류	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

용도

일반 설명

Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards