4-Methyl-2-(methylsulfanyl)pyrimidine

HCID 821261CAS 14001-63-9

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Grundinformationen

Standard-SMILES: CSc1nccc(C)n1
InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N
Summenformel: C6H8N2S
Durchschnittliche Molmasse: 140,21 g/mol
Monoisotopische Masse: 140,04081926

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-2-(methylsulfanyl)pyrimidine
IUPAC: 4-methyl-2-methylsulfanylpyrimidine
Englischer Name: 4-Methyl-2-(methylsulfanyl)pyrimidine
Summenformel: C6H8N2S
Molmasse: 140.21

Namen und Synonyme

14001-63-94-Methyl-2-(methylthio)pyrimidine4-METHYL-2-(METHYLSULFANYL)PYRIMIDINEDTXSID50356302RefChem:525074DTXCID20307361604-169-74-Methyl-2(methylsulfanyl)pyrimidinepyrimidine, 4-methyl-2-(methylthio)-4-methyl-2-methylsulfanylpyrimidineMFCD000232424-methyl-2-methylsulfanyl-pyrimidine

Weitere Namen anzeigen

SPECS AR-527/429795484-Methyl-2-Thiomethyl Pyrimidine4-Methyl-2-(Methylthio)pyriMidine 97%4-Methyl-2-(methylthio)pyrimidine ,97%Pyrimidine, 4-methyl-2-(methylthio)- (6CI, 8CI, 9CI)

4-Methyl-2-(methylsulphanyl)pyrimidineSCHEMBL1484394-methyl-2-methylthiopyrimidinemethyl 4-methyl-2-pyrimidinyl sulfideAKOS005070860SY0649526Y-06052-methylthio-4-methylpyrimidine

Datenbank-Bezeichner

CAS: 14001-63-9
PubChem CID: 821261
DTXSID: DTXSID50356302
EC Number: 604-169-7
Nikkaji: J148.003K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 51,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 87,1

Physikochemische Eigenschaften

Siedepunkt: 78 · 78-80°/1mm
Dichte: 1.007 g/mL · 1.007 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.572
Flammpunkt: 220 °F · 220 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
pka: 1.35 · 1.35±0.20(Predicted)
Farbe: Dark brown
InChI: InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(C)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29335990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methyl-2-(methylthio)pyrimidine is used as a reagent to prepare pyrazolopyrimidines and pyrazolotriazines, both of which display potent activity against herpes viruses. 4-Methyl-2-(methylthio)pyrimidine is also used as a starting material to synthesize 4-substituted-2-aminopyrimidines (e.g. 2-amino-4-ethylpyridine [A609500]), novel c-Jun N-terminal kinase (JNK) inhibitors.