Grundinformationen
- Standard-SMILES
O=C1CC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21- InChIKey
IDLAOWFFKWRNHB-UHFFFAOYSA-N- Summenformel
- C9H2Cl4O2
- Durchschnittliche Molmasse
- 283,9 g/mol
- Monoisotopische Masse
- 281,88089
Namen und Bezeichner
- Bevorzugter Name
- 4,5,6,7-tetrachloro-2,3-dihydro-1H-indene-1,3-dione
- IUPAC
- 4,5,6,7-tetrachloroindene-1,3-dione
- Englischer Name
- TCID
- Summenformel
- C9H2Cl4O2
- Molmasse
- 283.92
Namen und Synonyme
4,5,6,7-tetrachloro-2,3-dihydro-1H-indene-1,3-dioneRefChem:507490970-953-330675-13-9TCID4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione4,5,6,7-Tetrachloroindan-1,3-dione4,5,6,7-tetrachloroindene-1,3-dione4,5,6,7-Tetrachloroindane-1,3-dioneMFCD002392091H-Indene-1,3(2H)-dione, 4,5,6,7-tetrachloro-C9H2Cl4O2
Weitere Namen anzeigen
TCID USP/EP/BPUCH-L3 InhibitorTCID >=98% (HPLC)TCID, 10 mM in DMSO4,5,6,7-Tetrachloro-1,3-indanedione4,5,6,7-Tetrachloroindane-1,3-dione 95+%
CHEMBL1241028compound 6 [PMID: 17948018]Maybridge1_0065524,5,6,7-tetrachloro-2H-indene-1,3-dioneGTPL8660orb1225356orb1300546SCHEMBL5819833
Datenbank-Bezeichner
- CAS
30675-13-9- PubChem CID
- 2729042
- DTXSID
DTXSID80369561- ChEMBL
CHEMBL1241028- EC Number
- 970-953-3
- Nikkaji
- J20.952J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 34,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 289
Physikochemische Eigenschaften
- Schmelzpunkt
- 218 · 218-220
- Siedepunkt
- 448.1 · 448.1±45.0 °C(Predicted)
- Dichte
- 1.782 · 1.782±0.06 g/cm3(Predicted)
- storage temp.
- 2 C · +2C to +8C
- Löslichkeit
- Soluble in DMSO (up to 25 mg/ml),
- Aggregatzustand
- Orange solid
- pka
- 8.62 · 8.62±0.20(Predicted)
- Farbe
- White
- Stabilität
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 3 months.
- InChI
- 1S/C9H2Cl4O2/c10-6-4-2(14)1-3(15)5(4)7(11)9(13)8(6)12/h1H2
- InChIKey
- IDLAOWFFKWRNHB-UHFFFAOYSA-N
- SMILES
- O=C1CC(C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C21)=O
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P264, P270, P273, P301+P317, P330, P391, 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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- hazard_code
- Xi
- hazard_note
- Irritant
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenTCID is a small molecule inhibitor of DNA polymerase λ.
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