3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene

HCID 699515CAS 40493-18-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Clc1ncnc2sc3c(c12)CCCC3
InChIKey: PRNJDUCSVXTOTN-UHFFFAOYSA-N
Summenformel: C10H9ClN2S
Durchschnittliche Molmasse: 224,71 g/mol
Monoisotopische Masse: 224,01749697

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene
IUPAC: 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Englischer Name: 4-Chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
Summenformel: C10H9ClN2S
Molmasse: 224.71

Namen und Synonyme

3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene3-chloro-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2,4,6-tetraeneRefChem:500328670-313-040493-18-34-chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine4-chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidineMFCD004636244-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine4-Chloro-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine4-chloro-5,6,7,8-tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidine4-chloro-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine

Weitere Namen anzeigen

AKOS BBS-00004607IFLAB-BB F1126-0518OTAVA-BB BB0123751066(1,3-diphenyl-4-pyrazolyl)methanol

SCHEMBL7355894-Chloro-5H,6H,7H,8H-pyrimido[4,5-b]benzothiopheneDTXSID00351408AKOS USSH-4110760BUTTPARK 59\40-36AKOS 92587HMS1677C11ALBB-032069

Datenbank-Bezeichner

CAS: 40493-18-3
PubChem CID: 699515
DTXSID: DTXSID00351408
EC Number: 670-313-0
Nikkaji: J2.558.484H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 54 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 226

Physikochemische Eigenschaften

Schmelzpunkt: 228 ℃ · 228℃ (N,N-dimethylformamide water )
Siedepunkt: 377.2 · 377.2±37.0 °C(Predicted)
Dichte: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 0.82 · 0.82±0.20(Predicted)
Aggregatzustand: solid
InChI: 1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2
InChIKey: PRNJDUCSVXTOTN-UHFFFAOYSA-N
SMILES: ClC1=NC=NC2=C1C(CCCC3)=C3S2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.