7-아미노-3-메틸-3-세펨-4-카르복실산

7-아미노-3-메틸-3-세펨-4-카르복실산 · 7-ADCA · 7-ACT · ADCA · 7-Amino-3-desacetoxy cephalosporanic acid · PENKB · SCA23 · 5-Phenyl-2

https://huagongshe.com/ko/chemical/33498

식별자 및 물리적 특성

CAS No.	22252-43-3
분자식	C8H10N2O3S
평균 분자량	214.24 g/mol
단동위원소 질량	214.04121336 g/mol
SMILES	CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey	NVIAYEIXYQCDAN-CLZZGJSISA-N
PubChem CID	33498
ChEMBL	CHEMBL3182744
ChEBI	CHEBI:64984
EC No.	244-870-1
DTXSID	DTXSID4057687
현지명	7-아미노-3-메틸-3-세펨-4-카르복실산

화학 및 물리적 성질

XLogP	-3.1
극성 표면적	109
수소 결합 공여자 수	2
수소 결합 수용자 수	5
회전 가능 결합 수	1
무거운 원자 수	14
형식 전하	0
복잡도	352
녹는점	234°C (dec.)
끓는 점	517.6±50.0 °C(Predicted)
밀도	1.59±0.1 g/cm3(Predicted)
증기압	0Pa at 20℃
굴절률	104 ° (C=1, 1mol/L HCl)
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
pKa(산도 계수)	3.04±0.50(Predicted)
물리적 상태	가루
색상	White to Orange to Green
용해도	물(일부), 1M 수산화암모늄(50mg/ml) 및 DMSO(약간 용해됨)에 용해됩니다.
BRN	5273616
안정성	안정적인. 강한 산화제와 호환되지 않습니다.
InChI	InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
InChIKey	NVIAYEIXYQCDAN-CLZZGJSISA-N
SMILES	N12[C@@]([H])([C@H](N)C1=O)SCC(C)=C2C(O)=O
LogP(분배 계수)	-3.8--2.8 at 20℃ and pH3.6-7

화학적 성질

Off-White Powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 8.6% (5 of 58) of reports.DangerH317 (87.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]H334 (87.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 5 of 58 reports by companies.There are 4 notifications provided by 53 of 58 reports by companies with hazard statement code(s).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.
규제 정보	Status: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/11250
Hazard Classes and Categories	Skin Sens. 1A (87.9%)Resp. Sens. 1A (87.9%)
수질 위해 등급(WGK)	3
관세 코드	2941901010
위험 문구(R)	42/43-36/37/38-20/21/22
위험 표시	Xn
안전 문구(S)	36-26
기존화학 물질	KE-01276
위험 등급	Aquatic Chronic 3
저장 분류	11 - Combustible Solids

용도

A metabolite of Cephalexin (C256800).