6-Chlor-2-methylthiopyrimidin-4-ylamin

4-Amino-6-chloro-2-methylthiopyrimidine

HCID 70496

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Grundinformationen

CAS: 1005-38-5
Standard-SMILES: CSc1nc(N)cc(Cl)n1
InChIKey: ISUXMAHVLFRZQU-UHFFFAOYSA-N
Summenformel: C5H6ClN3S
Durchschnittliche Molmasse: 175,64 g/mol
Monoisotopische Masse: 174,9970961

Namen und Bezeichner

Bevorzugter Name: 4-Amino-6-chloro-2-methylthiopyrimidine
IUPAC: 6-chloro-2-methylsulfanylpyrimidin-4-amine
Lokaler Name: 6-Chlor-2-methylthiopyrimidin-4-ylamin
Englischer Name: 4-Amino-6-chloro-2-(methylthio)pyrimidine
Summenformel: C5H6ClN3S
Molmasse: 175.64

Namen und Synonyme

4-Pyrimidinamine, 6-chloro-2-(methylthio)-4-Amino-6-chloro-2-methylthiopyrimidine6-Chloro-2-methylthiopyrimidin-4-ylamineP8SND49KYKEINECS 213-734-3NSC-19859DTXSID60143346U-8342NSC 198594-amino-6-chloro-2-methylsulfanylpyrimidine6-CHLORO-2-(METHYLTHIO)-4-PYRIMIDINAMINERefChem:517991

Weitere Namen anzeigen

U 8342TIMTEC-BB SBB0037861-[butoxy(phenyl)methyl]piperidine6-Chloro-2-methylthio-4-pyrimidinamine2-(Methylthio)-6-chloropyrimidine-4-amine6-AMINO-4-CHLORO-2-METHYLMERCAPTOPYRIMIDINE

DTXCID7065837213-734-31005-38-54-Amino-6-chloro-2-(methylthio)pyrimidine4-Amino-6-chloro-2-methylmercaptopyrimidine6-chloro-2-(methylsulfanyl)pyrimidin-4-amine6-Chloro-2-(methylthio)pyrimidin-4-amine6-chloro-2-methylsulfanylpyrimidin-4-amine

Datenbank-Bezeichner

CAS: 1005-38-5
PubChem CID: 70496
DTXSID: DTXSID60143346
UNII: P8SND49KYK
EC Number: 213-734-3
Nikkaji: J124.123K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 77,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 113

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-132 °C (lit.)
Siedepunkt: 338.7 · 338.7±22.0 °C(Predicted)
Dichte: 1.395 · 1.395 (estimate)
Brechungsindex: 1.61 · 1.6100 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
pka: 1.11 · 1.11±0.10(Predicted)
Farbe: Off-white to beige or yellow
InChI: 1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
InChIKey: ISUXMAHVLFRZQU-UHFFFAOYSA-N
SMILES: CSc1nc(N)cc(Cl)n1
CAS Datenbank: 1005 · 1005-38-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · Pyrimidine, 4-amino-6-chloro-2-(methylthio)-(1005-38-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.