CAS 16234-10-9 3H,4H-thieno[3,2-d]pyrimidin-4-one (HCID 135417422)

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Grundinformationen

CAS: 16234-10-9
Standard-SMILES: O=c1[nH]cnc2ccsc12
InChIKey: PZMKGWRBZNOIPQ-UHFFFAOYSA-N
Summenformel: C6H4N2OS
Durchschnittliche Molmasse: 152,18 g/mol
Monoisotopische Masse: 152,00443375

Überblick

1,4-Dihydrothieno[3,2-d]pyrimidin-4-one is an organic heterobicyclic compound, an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound.

Namen und Bezeichner

Bevorzugter Name: 3H,4H-thieno[3,2-d]pyrimidin-4-one
IUPAC: 3H-thieno[3,2-d]pyrimidin-4-one
Englischer Name: THIENO[3,2-D]PYRIMIDIN-4(3H)-ONE
Summenformel: C6H4N2OS
Molmasse: 152.17

Namen und Synonyme

3H,4H-thieno[3,2-d]pyrimidin-4-one3H,4H-thieno(3,2-d)pyrimidin-4-oneRefChem:505582811-135-716234-10-9Thieno[3,2-d]pyrimidin-4(3H)-onethieno[3,2-d]pyrimidin-4-ol4-Hydroxythieno[3,2-d]pyrimidinethieno[3,2-d]pyrimidin-4(1h)-one1H,4H-Thieno[3,2-d]pyrimidin-4-one3H-Thieno[3,2-d]pyrimidin-4-one16285-68-0

Weitere Namen anzeigen

1H,4H-Thieno[3,2-d]pyrimi...3H,4H-thieno[3,2-d]pyriMidin-4-on2-Pyrrolidinone,8-(hydroxymethyl)-2-(5-chloro-7-methoxyphenyl)aceticacid3,4-Dihydrothieno[3,2-d]pyrimidin-4-one

1H-thieno[3,2-d]pyrimidin-4-oneMFCD11040452MFCD03407527MLS000760656thieno[3,2-d]pyrimidin-4-oneCHEMBL18914233H-thieno[3,2-d]pyrimid-4-oneFS-1501

Datenbank-Bezeichner

CAS: 16234-10-9
PubChem CID: 135417422
DTXSID

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 69,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 222 · 222-223℃
Siedepunkt: 391.1 · 391.1±15.0 °C(Predicted)
Dichte: 1.63 · 1.63
storage temp.: Room temperature.
pka: 10.83 · 10.83±0.20(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: InChI=1S/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)
InChIKey: PZMKGWRBZNOIPQ-UHFFFAOYSA-N
SMILES: C1NC(=O)C2SC=CC=2N=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.