Grundinformationen
- CAS
51050-59-0- Standard-SMILES
O=c1oc(Cl)c(Cl)c2ccccc12- InChIKey
SUGXUUGGLDCZKB-UHFFFAOYSA-N- Summenformel
- C9H4Cl2O2
- Durchschnittliche Molmasse
- 215,03 g/mol
- Monoisotopische Masse
- 213,9588348
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 3,4-Dichloroisocoumarin
- IUPAC
- 3,4-dichloroisochromen-1-one
- Lokaler Name
- 3,4-Dichlorisocumarin
- Englischer Name
- 3,4-Dichloroisocoumarin
- Summenformel
- C9H4Cl2O2
- Molmasse
- 215.03
Namen und Synonyme
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
Weitere Namen anzeigen
3,4-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
Datenbank-Bezeichner
- CAS
51050-59-0- PubChem CID
- 1609
- DTXSID
DTXSID70199056- ChEMBL
CHEMBL24983- ChEBI
CHEBI:109540
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 273
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Siedepunkt
- 304.7 · 304.7±42.0 °C(Predicted)
- Dichte
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 10 mM · Soluble in DMF or DMSO at a concentration of 10mM
- Aggregatzustand
- White lyophilized solid
- Farbe
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 25-36/37/38
- hazard_code
- T
- safety_code
- 26-36
- hazard_class
- 6.1
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationExogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.
Anwendungen
Beschreibung3,4-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.
VerwendenUseful 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.
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