데스메틸라네톨트리티온

Desmethylanethol trithione

HCID 3082127

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18274-81-2
표준 SMILES: Oc1ccc(-c2cc(=S)ss2)cc1
InChIKey: IWBBKLMHAILHAR-UHFFFAOYSA-N
분자식: C9H6OS3
평균 분자량: 226.3 g/mol
단동위원소 질량: 225.95807833

이름 및 식별자

우선 이름: Desmethylanethol trithione
IUPAC: 5-(4-hydroxyphenyl)dithiole-3-thione
현지명: 데스메틸라네톨트리티온
영어명: desmethylanethol trithione
분자식: C9H6OS3
분자량: 226.34

이름 및 동의어

18274-81-25-(4-hydroxyphenyl)-3H-1,2-dithiole-3-thioneADT-OHDesmethylanethol trithioneDesmethyl-adt4-Hydroxyanethole trithioneP3SE9K2LHVDesmethylanethol dithiolthioneRefChem:505610996-524-03H-1,2-Dithiole-3-thione, 5-(4-hydroxyphenyl)-MFCD20922704

이름 더 보기

데스메틸라네톨트리티온Anethole impurity 2Anethole Trithione impurity 2Anethole Trithione Impurity 1 (ADT-OH)Desmethylanethol trithione, 10 mM in DMSO

ACS 1C9H6OS35-(4-hydroxyphenyl)dithiole-3-thioneCHEMBL402341DMADT4-(5-sulfanyldithiol-3-ylidene)cyclohexa-2,5-dien-1-oneUNII-P3SE9K2LHVADT-OH?

데이터베이스 식별자

CAS: 18274-81-2
PubChem CID: 3082127
DTXSID: DTXSID00901548
ChEMBL: CHEMBL402341
UNII: P3SE9K2LHV
EC Number: 996-524-0
Nikkaji: J1.015.095G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 103 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 191 · 191-192 °C
끓는 점: 431.4 · 431.4±55.0 °C(Predicted)
밀도: 1.56 · 1.56±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 15 mg/ml; · DMF: 15 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 5 mg/ml; Ethanol: 1 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 9.78 · 9.78±0.30(Predicted)
색상: Yellow to brown

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야 · 2건

개요ADT-OH is a derivative of anethole dithiolethione (ADT) and synthetic hydrogen sulfide (H2S) donor. It can be readily esterified with other moieties. For example, it can be coupled with therapeutics like nonsteroidal anti-inflammatory drugs, as in the generation of ATB-343 . ADT-OH has also been linked with a mitochondria-targeting motif to produce AP-39 , which selectively increases mitochondrial H2S levels. ADT-OH is used both in cells and in animals for comparative studies with derived chimeras.

용도is used in method for preventing or treating diseases associated with administration of VEGFR and/or VEGF inhibitor.