1,5,6,7-Tetrahydro-4H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one
Grundinformationen
- CAS
14346-25-9- Standard-SMILES
O=c1[nH]cnc2sc3c(c12)CCC3- InChIKey
MZAZSAHKQBGEMA-UHFFFAOYSA-N- Summenformel
- C9H8N2OS
- Durchschnittliche Molmasse
- 192,24 g/mol
- Monoisotopische Masse
- 192,03573388
Überblick
2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one is an organic heterobicyclic compound, an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound.
Namen und Bezeichner
- Bevorzugter Name
- 1,5,6,7-Tetrahydro-4H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one
- IUPAC
- 7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
- Englischer Name
- 1,2,3,5-TETRAHYDRO-8-THIA-5,7-DIAZA-CYCLOPENTA[A]INDENE-4-ONE
- Summenformel
- C9H8N2OS
- Molmasse
- 192.24
Namen und Synonyme
14346-25-95H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-one, 6,7-dihydro-DTXSID30162428RefChem:417072DTXCID20849191,5,6,7-Tetrahydro-4H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one674-827-66,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one1,2,3,5-Tetrahydro-8-thia-5,7-diaza-cyclopenta[a]indene-4-one3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-oneMFCD004648347-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Weitere Namen anzeigen
AKOS 92545AURORA 20176AKOS MSC-0517OTAVA-BB BB01117802751,2,3,5-tetrahydro-8-thio-5,7-diaza-cyclopentyl[A]-4-one1,2,3,5-Tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one5)thieno(2,3-d)pyrimidin-4(3h)-one,6,7-dihydro-5h-cyclopenta(2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one
3,5,6,7-Tetrahydro-4H-cyclopenta-[4,5]thieno[2,3-d]pyrimidin-4-one4H-CYCLOPENTA[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE, 3,5,6,7-TETRAHYDRO-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophen-4-one7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9-trien-12-oneMZAZSAHKQBGEMA-UHFFFAOYSA-NNSC6124906,7-Dihydro-5H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4(3H)-oneMLS000777831
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 69,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 279
Experimentelle und physikochemische Eigenschaften
Solubility>28.8 [ug/mL] (The mean of the results at pH 7.4)
Physikochemische Eigenschaften
- Schmelzpunkt
- 242 · 242-244℃
- Siedepunkt
- 423.1 · 423.1±55.0 °C(Predicted)
- Dichte
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- solid
- pka
- 1.51 · 1.51±0.20(Predicted)
- InChI
- 1S/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
- InChIKey
- MZAZSAHKQBGEMA-UHFFFAOYSA-N
- SMILES
- O=C1C2=C(N=CN1)SC3=C2CCC3
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
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