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3,4-디클로로이소쿠마린

3,4-Dichloroisocoumarin

HCID 1609
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
51050-59-0
표준 SMILES
O=c1oc(Cl)c(Cl)c2ccccc12
InChIKey
SUGXUUGGLDCZKB-UHFFFAOYSA-N
분자식
C9H4Cl2O2
평균 분자량
215.03 g/mol
단동위원소 질량
213.9588348

개요

3,4-dichloroisocoumarin is a member of the class of isocoumarins that is isocoumarin substituted by chloro groups at positions 3 and 4. It is a serine protease inhibitor. It has a role as a geroprotector and a serine protease inhibitor. It is an organochlorine compound and a member of isocoumarins.

이름 및 식별자

우선 이름
3,4-Dichloroisocoumarin
IUPAC
3,4-dichloroisochromen-1-one
현지명
3,4-디클로로이소쿠마린
영어명
3,4-Dichloroisocoumarin
분자식
C9H4Cl2O2
분자량
215.03

이름 및 동의어

3,4-dichloroisocoumarin51050-59-03,4-Dichloro-1H-isochromen-1-one3,4-Dcl3,4-Dichloro-1H-2-benzopyran-1-one1H-2-Benzopyran-1-one, 3,4-dichloro-SD08W1HH6EDTXSID70199056NSC-727363CHEBI:109540RefChem:91034DTXCID00121547
이름 더 보기
3,4-디클로로이소쿠마린3,4-DICHLORO-2-BENZOPYRAN-1-ONE3,4 Dichloroisocoumarin, 10 mM in DMSO3,4-DCI, 3,4-Dichloro-2-benzopyran-1-one3,4-Dichloroisocoumarin - CAS 51050-59-0 - Calbiochem
637-085-43,4-dichloroisochromen-1-one3,4 dichloroisocoumarinMFCD000369603,4dichloroisocoumarinCHEMBL249833,4-DCISUGXUUGGLDCZKB-UHFFFAOYSA-N

데이터베이스 식별자

CAS
51050-59-0
PubChem CID
1609
DTXSID
DTXSID70199056
ChEMBL
CHEMBL24983
ChEBI
CHEBI:109540
UNII
SD08W1HH6E
EC Number
637-085-4
Nikkaji
J425.303E

물성

구조 계산 물성

XLogP
3.1
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
13
형식 전하
0
복잡도
273

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점
304.7 · 304.7±42.0 °C(Predicted)
밀도
1.53 · 1.53±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
10 mM · 10mM 농도에서 DMF 또는 DMSO에 용해됨
물리적 상태
백색의 동결건조된 고체
색상
White to off-white
BRN
6802625 · 6802625
InChI
1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKey
SUGXUUGGLDCZKB-UHFFFAOYSA-N
SMILES
ClC1=C(Cl)c2ccccc2C(=O)O1

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk
3
ridadr
UN 2811 6.1/PG 3
risk_code
25-36/37/38
hazard_code
T
safety_code
26-36
위험 등급
6.1
Hazard Classifications
Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationExogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.
응용 분야 · 3건

개요3,4-Dichloroisocoumarin (3,4-DCI) is a serine protease inhibitor. It completely inhibits enzyme activity of 24 serine proteases including human leukocyte elastase, thrombin, plasmin, Factor Xa, and Factor XIIa in vitro. 3,4-DCI stimulates caseinolytic activity of bovine pituitary multicatalytic proteinase complex (MPC) by inducing a conformational change in the MPC that exposes the caseinolytic active site. It has been used to functionally characterize the catalytic activities of multiple proteases including rat liver MPC and extracellular lipase.

용도Useful in a rapid staining method for identification of macrophages; counts by this method were confirmed by the more complex morphological criteria, by phagocytosis, and by the presence of Fc receptors. It is an inhibitor of Chymotrypsin and Trypsin. ,4 Dichloroisocoumarin also inhibits granzymes A, B, and H, cathepsin G, neutrophil elastase, proteinase and blocks apoptotic internucleosomal DNA cleavage in thymocytes without the involvement of endonucleases.

일반 설명A potent irreversible inhibitor of serine proteases. Blocks apoptotic internucleosomal DNA cleavage in thymocytes without the involvement of endonucleases. Reacts with serine proteases to release an acylchloride moiety that can acylate another active site residue. Does not affect thiol proteases and metalloproteases. Also has no activity towards β-lactamases. Effective at concentrations ranging from 5-100 μM.

공급사35 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
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TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
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常州英飒医药科技有限公司15151934985 · [email protected]
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ChemeGen 中国18818260767 · [email protected]
重庆卡兰医药有限公司[email protected]
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上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]

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