4-하이드록시티오벤자미드

4-Hydroxythiobenzamide

HCID 2759344

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 25984-63-8
표준 SMILES: NC(=S)c1ccc(O)cc1
InChIKey: VDTNKXSVUGXUOJ-UHFFFAOYSA-N
분자식: C7H7NOS
평균 분자량: 153.2 g/mol

이름 및 식별자

우선 이름: 4-Hydroxythiobenzamide
IUPAC: 4-hydroxybenzenecarbothioamide
현지명: 4-하이드록시티오벤자미드
영어명: 4-Hydroxythiobenzamide
분자식: C7H7NOS
분자량: 153.2

이름 및 동의어

4-Hydroxythiobenzamide25984-63-84-hydroxybenzenecarbothioamideBENZENECARBOTHIOAMIDE, 4-HYDROXY-ZZ8JR2736YDTXSID40420703RefChem:99418DTXCID40371549674-712-04-hydroxybenzothioamide4-hydroxy thiobenzamide4-Hydroxybenzene-1-carbothioamide

이름 더 보기

4-하이드록시티오벤자미드Febuxostat IntermediateHydroxythiobenzaMideFebuxostat-224-hydroxy thiobenzam5-HydroxythiobenzaMide4-Hydroxythiobenzamied

MFCD04973332p-hydroxythiobenzamide4-hydroxythiobenzamide, AldrichCPRBBL0100144-[amino(sulfanyl)methylidene]cyclohexa-2,5-dien-1-oneAC-5907GS-31324-(aminothioxomethyl)phenol

데이터베이스 식별자

CAS: 25984-63-8
PubChem CID: 2759344
DTXSID: DTXSID40420703
ChEMBL: CHEMBL2441358
UNII: ZZ8JR2736Y
EC Number: 674-712-0
Nikkaji: J2.383.239I

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 78.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 130

물리화학적 성질

녹는점: 181 · 181-185℃
끓는 점: 320.4 · 320.4±44.0 °C(Predicted)
밀도: 1.338 · 1.338±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.24 · 9.24±0.26(Predicted)
색상: 연노랑
InChI: InChI=1S/C7H7NOS/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)
InChIKey: VDTNKXSVUGXUOJ-UHFFFAOYSA-N
SMILES: C1(C(N)=S)=CC=C(O)C=C1

화학적 성질

4-Hydroxythiobenzamide has an appearance ranging from light orange to yellow to green, powder to crystalline, melting point 192 °C, soluble in methanol.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

안전 데이터

wgk: WGK 3
HS 번호: 29242990
risk_code: 20/21/22-36/37/38-43-22
hazard_code: Xi
safety_code: 26-36/37/39-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요4-Hydroxythiobenzamide is a key intermediate in febuxostat, a highly effective drug for treating gout. In addition, 4-hydroxythiobenzamide has been used to synthesize a variety of bioactive compounds, such as PPARγ agonists (used to increase high-density lipoprotein cholesterol levels) and potent CDK5 inhibitors (used in neurological disorders and cancer research).

용도4-Hydroxythiobenzamide is used in the synthesis of PPARα agonists used in increasing HDLc levels. Also used in the synthesis of potent CDK5 inhibitors in the treatment of Alzheimer’s disease.