3-아미노-4,5-디메틸이속사졸

3-아미노-4,5-디메틸이속사졸 · 4,5-Dimethylisoxazol-3-amine · dimethyl-1,2-oxazol-3-amine · Phloroglucinol Impurity 164 · 4,5-Dimethyl-3-isoxazolamine · 3-amino-4,5-dimethylisoxazole · 4,5-Dimethyl-3-aminoisoxazole · 3-Amino-4,5-Dimethylisooxazole

https://huagongshe.com/ko/chemical/84148

식별자 및 물리적 특성

CAS No.	13999-39-8
분자식	C5H8N2O
평균 분자량	112.13 g/mol
단동위원소 질량	112.06366288 g/mol
SMILES	Cc1onc(N)c1C
InChIKey	VPANVNSDJSUFEF-UHFFFAOYSA-N
PubChem CID	84148
EC No.	237-802-7
DTXSID	DTXSID60161207
현지명	3-아미노-4,5-디메틸이속사졸

화학 및 물리적 성질

XLogP	0.8
극성 표면적	52.1
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	0
무거운 원자 수	8
형식 전하	0
복잡도	86
녹는점	115-117 °C
끓는 점	250.0±35.0 °C(Predicted)
밀도	1.118±0.06 g/cm3(Predicted)
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
pKa(산도 계수)	2.26±0.10(Predicted)
물리적 상태	solid
InChI	InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)
InChIKey	VPANVNSDJSUFEF-UHFFFAOYSA-N
SMILES	O1C(C)=C(C)C(N)=N1

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.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.
Hazard Classes and Categories	Acute Tox. 4 (100%)
수질 위해 등급(WGK)	WGK 3
관세 코드	2934999090
위험 문구(R)	22
위험 표시	Xn
기존화학 물질	KE-05-0540
위험 등급	Acute Tox. 4 Oral
저장 분류	11 - Combustible Solids

용도

3-Amino-4,5-Dimethylisoxazole is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.