4-Chlor-2-methylthiopyrimidin

4-Chloro-2-methylthiopyrimidine

HCID 97113CAS 49844-90-8

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Grundinformationen

Standard-SMILES: CSc1nccc(Cl)n1
InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N
Summenformel: C5H5ClN2S
Durchschnittliche Molmasse: 160,63 g/mol
Monoisotopische Masse: 159,98619684

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-2-methylthiopyrimidine
IUPAC: 4-chloro-2-methylsulfanylpyrimidine
Lokaler Name: 4-Chlor-2-methylthiopyrimidin
Englischer Name: 4-Chloro-2-methylthiopyrimidine
Summenformel: C5H5ClN2S
Molmasse: 160.62

Namen und Synonyme

49844-90-84-Chloro-2-methylthiopyrimidine4-Chloro-2-(methylthio)pyrimidinepyrimidine, 4-chloro-2-(methylthio)-DTXSID60198114EINECS 256-500-6NSC 100866RefChem:98390DTXCID90120605256-500-6DFOHHQRGDOQMKG-UHFFFAOYSA-N4-chloro-2-(methylsulfanyl)pyrimidine

Weitere Namen anzeigen

4-Chloro-2-(methylthio)pyrimidine 97%4-Chloro-2-(Methylthio)py...2-methylthio-4-chloropyrimine2-(Methylthio)-4-chloropyrimidine4-Chloro-2-methylthiopyrimidine,97%4-Chloro-2-(methylmercapto)pyrimidine

4-chloro-2-methylsulfanylpyrimidine4-Chloro-2-methylsulfanyl-pyrimidineMFCD00006083SCHEMBL189476-Chloro-2-methylthiopyrimidinePS-57424-chloro-2-(methylthio) pyrimidineNSC100866

Datenbank-Bezeichner

CAS: 49844-90-8
PubChem CID: 97113
DTXSID: DTXSID60198114
EC Number: 256-500-6
Nikkaji: J240.165G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 51,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 91

Physikochemische Eigenschaften

Schmelzpunkt: 2 °C · −2 °C(lit.)
Siedepunkt: 139 · 139-140 °C36 mm Hg(lit.)
Dichte: 1.381 g/mL · 1.381 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.6(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: liquid
pka: -0.56 · -0.56±0.20(Predicted)
Farbe: Colorless to Red to Green
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 118042 · 118042
InChI: InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(Cl)=N1
CAS Datenbank: 49844 · 49844-90-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (97.9%)

Sicherheitsdaten

F: 10-13-23
wgk: 3
ridadr: UN 1760 8/PG 2
hs_code: 29335990
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Hygroscopic
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIt finds it application as a building block used in medicinal chemistry synthesis. 4-Chloro-2-methylthiopyrimidine is used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It is also used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors.