5-아미노-3-페닐-1,2,4-티아디아졸

1,2,4-Thiadiazol-5-amine, 3-phenyl-

HCID 28561

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 17467-15-1
표준 SMILES: Nc1nc(-c2ccccc2)ns1
InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYSA-N
분자식: C8H7N3S
평균 분자량: 177.23 g/mol
단동위원소 질량: 177.03606822

이름 및 식별자

우선 이름: 1,2,4-Thiadiazol-5-amine, 3-phenyl-
IUPAC: 3-phenyl-1,2,4-thiadiazol-5-amine
현지명: 5-아미노-3-페닐-1,2,4-티아디아졸
영어명: 5-Amino-3-phenyl-1,2,4-thiadiazole
분자식: C8H7N3S
분자량: 177.23

이름 및 동의어

3-PHENYL-1,2,4-THIADIAZOL-5-AMINE17467-15-11,2,4-Thiadiazol-5-amine, 3-phenyl-EINECS 241-485-0NSC 119930AI3-61472DTXSID4066204OYAHSBDYBOBAAQ-UHFFFAOYSA-RefChem:71522DTXCID7035567InChI=1/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)OYAHSBDYBOBAAQ-UHFFFAOYSA-N

이름 더 보기

5-아미노-3-페닐-1,2,4-티아디아졸TIMTEC-BB SBB0055112-methyl-2-oxolanamine4-thiadiazol-5-amine,3-phenyl-23-Phenyl-1,2,4-triazol-5-ylamine5-Amino-3-phenyl-1,2,4-thidiazole5-Amino-3-plenyl-1,2,4-thiadiazole2-amino-4-phenyl-1,3,5-thiadiazole

5-Amino-3-phenyl-1,2,4-thiadiazole3-Phenyl-5-aminothiadiazole3-Phenyl-5-amino-1,2,4-thiadiazole1,2,4-Thiadiazole, 5-amino-3-phenyl-MFCD000031593-Phenyl-1,2,4-thiadiazol-5-ylamineCHEMBL47633MLS002706954

데이터베이스 식별자

CAS: 17467-15-1
PubChem CID: 28561
DTXSID: DTXSID4066204
ChEMBL: CHEMBL47633
UNII: M64KC294Z6
EC Number: 241-485-0
Nikkaji: J108.958G

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 80 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

LogP2.2

물리화학적 성질

녹는점: 152 · 152-156 °C
밀도: 1.2353 · 1.2353 (rough estimate)
굴절률: 1.57 · 1.5700 (estimate)
저장 조건: 2 · 2-8°C
물리적 상태: 가루
색상: 하얀색
InChI: InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
InChIKey: OYAHSBDYBOBAAQ-UHFFFAOYSA-N
SMILES: S1C(N)=NC(C2=CC=CC=C2)=N1
EPA: 1 · 1,2,4-Thiadiazol-5-amine, 3-phenyl- (17467-15-1)

화학적 성질

LIGHT BROWNISH FINE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (81.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (81.8%)

안전 데이터

tsca: TSCA listed
HS 번호: 29341000
risk_code: 36/37/38-20/21/22-41-22
hazard_code: Xn,Xi
safety_code: 36/37/39-26-22
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

General Manufacturing Information1,2,4-Thiadiazol-5-amine, 3-phenyl-: INACTIVE

응용 분야 · 2건

개요5-Amino-3-phenyl-1,2,4-thiadiazole is an important organic synthetic reagent with remarkable reactivity and stability and has been used in the synthesis of a variety of heterocyclic compounds including 1,2,4-triazol-3-ylphenyls, derivatives of 2-aryl-5-amino-thiadiazole, 5-amino-1,2,4-thiadiazol-3-phenyls, and 5 -amino-1,2,4-thiadiazole-3-phenyl-3-methyl derivatives. It is also used in the synthesis of polymers such as poly(5-amino-3-phenyl-1,2,4-thiadiazole). In addition, 5-amino-3-phenyl-1,2,4-thiadiazole is an inhibitor of cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX). The compound inhibits the release of pro-inflammatory cytokines such as tumour necrosis factor-α (TNF-α) and interleukin-1β (IL-1β).

용도3-Phenyl-1,2,4-thiadiazol-5-amine is used as a reactant in the preparation of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists.