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HCID 66828107Erstellt: 25. Oktober 2026

2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid

JQ-1 (carboxylic acid) · 4-(4-chlorophenyl)-2 · (6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid · 3-a][1 · 186491 · CS-2891 · 6H-Thieno[3 · 9-trimethyl-

https://huagongshe.com/de/chemical/66828107

Molekülstruktur von 2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid

Identifikatoren & physikalische Daten

CAS No.202592-23-2
SummenformelC19H17ClN4O2S
Durchschnittliche Molmasse400,9 g/mol
Monoisotopische Masse400,07607446 g/mol
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIKeyLJOSBOOJFIRCSO-AWEZNQCLSA-N
PubChem CID66828107
ChEMBLCHEMBL4787328
EC No.874-556-5
DTXSIDDTXSID601381215

Chemische & physikalische Eigenschaften

XLogP3,5
Polarare Oberfläche (TPSA)109
H-Brücken-Donoren1
H-Brücken-Akzeptoren6
Frei drehbare Bindungen3
Schwere Atome27
Formalladung0
Komplexität613
Siedepunkt661.6±65.0 °C(Predicted)
Dichte1.51±0.1 g/cm3(Predicted)
LagerbedingungenSealed in dry,Store in freezer, under -20°C
LöslichkeitDMSO:43.92(Max Conc. mg/mL)109.56(Max Conc. mM)DMSO:PBS (pH 7.2) (1:4):0.2(Max Conc. mg/mL)0.5(Max Conc. mM)DMF:20.0(Max Conc. mg/mL)49.89(Max Conc. mM)Ethanol:27.55(Max Conc. mg/mL)68.72(Max Conc. mM)
AggregatzustandA crystalline solid
pKa (Säurekonstante)4.11±0.10(Predicted)
FarbeOff-white to yellow
InChIInChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyLJOSBOOJFIRCSO-AWEZNQCLSA-N
SMILESN12C(C)=NN=C1[C@H](CC(O)=O)N=C(C1=CC=C(Cl)C=C1)C1C(C)=C(C)SC=12

Sicherheit & Vorschriften

GHS-EinstufungWarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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)Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
AlarmwortWarnung
GefahrenhinweiseCode Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Anwendungen & Verwendung

Verwenden

(+)-JQ1 Carboxylic Acid is a selective inhibitor of BET bromodomains.