에틸2-(2-아미노티아졸-4-일)글리옥실레이트

Ethyl 2-(2-Amino-4-thiazolyl)-2-oxoacetate

HCID 4356513CAS 64987-08-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(=O)c1csc(N)n1
InChIKey: XNVRKLCQBZTGNA-UHFFFAOYSA-N
분자식: C7H8N2O3S
평균 분자량: 200.22 g/mol
단동위원소 질량: 200.02556312

개요

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이름 및 식별자

우선 이름: Ethyl 2-(2-Amino-4-thiazolyl)-2-oxoacetate
IUPAC: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
현지명: 에틸2-(2-아미노티아졸-4-일)글리옥실레이트
영어명: Ethyl 2-(2-aminothiazol-4-yl)glyoxylate
분자식: C7H8N2O3S
분자량: 200.21

이름 및 동의어

Ethyl 2-(2-Amino-4-thiazolyl)-2-oxoacetateRefChem:593665682-387-164987-08-2Ethyl 2-(2-aminothiazol-4-yl)glyoxylateEthyl 2-(2-aminothiazol-4-yl)-2-oxoacetateethyl 2-(2-aminothiazol-4-yl)-2-oxo-acetateethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetateMFCD00010414ethyl (2-amino-1,3-thiazol-4-yl)(oxo)acetateSCHEMBL353584ethyl 2-amino-4-thiazole glyoxylate

이름 더 보기

에틸2-(2-아미노티아졸-4-일)글리옥실레이트EAOACEFA-006)-2-oxoacetate2-(2-Amino-4-thiazoLEthyl-2-(2-AMinothiazol-4-yl)-Ethyl Aminothiazole GlyoxylateEthyl 2-amino-α-oxo-4-thiazoleacetateEthyl 2-(2-aMinothiozole-4-yl)glyoxylate

CS-W002058ethyl 2-(2-amino(1,3-thiazol-4-yl))-2-oxoacetateEthyl 2-amino-thiazol-4-yl-glyoxylateETHYL 2-AMINO-4-THIAZOLEGLYOXYLATEEthyl 2-(2-aminothiazol-4-yl) glyoxylateEAOA pound masculineEthyl-2-(2-Aminothiazol-4-yl)-2-Oxo-Acetateethyl (2-amino-4-thiazolyl)ETHYL-2-(2-AMINOTHIAZOL-4-YL)-2-OXO-ACETATE

데이터베이스 식별자

CAS: 64987-08-2
PubChem CID: 4356513
DTXSID: DTXSID00402308
EC Number: 682-387-1

물성

구조 계산 물성

XLogP: 1
극성 표면적: 111 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 150 · 150-152 °C(lit.)
끓는 점: 361.6 · 361.6±15.0 °C(Predicted)
밀도: 1.405 · 1.405±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 1.35 · 1.35±0.10(Predicted)
색상: 밝은 노란색에서 노란색까지
InChI: InChI=1S/C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)
InChIKey: XNVRKLCQBZTGNA-UHFFFAOYSA-N
SMILES: C1(N=C(N)SC=1)C(=O)C(=O)OCC

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2934100090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39

화학 및 산업

응용 분야

용도Ethyl 2-(2-Aminothiazol-4-yl)glyoxylate is used in the synthesis of antibacterial compounds. Also used in the synthesis of antiallergic and antiinflammatory agents, as glycolic amide derivatives.