5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid

HCID 291786CAS 50593-92-5

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Grundinformationen

Standard-SMILES: CSc1ncc(Br)c(C(=O)O)n1
InChIKey: YJEWVVYJOJJLBP-UHFFFAOYSA-N
Summenformel: C6H5BrN2O2S
Durchschnittliche Molmasse: 249,09 g/mol
Monoisotopische Masse: 247,9255105

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
IUPAC: 5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid
Englischer Name: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid
Summenformel: C6H5BrN2O2S
Molmasse: 249.09

Namen und Synonyme

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acidRefChem:533070626-230-750593-92-55-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acidMFCD002388665-Bromo-2-methylsulfanyl-pyrimidine-4-carboxylic acid5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid5-Bromo-2-(methylthio)pyrimidine-4-carboxylicacid5-Bromo-2-(methylthio)-pyrimidine-4-carboxylic acid4-pyrimidinecarboxylic acid, 5-bromo-2-(methylthio)-

Weitere Namen anzeigen

5-Bromo-2-(Methylsulfanyl)-4-P5-BROMO-2-(METHYLTHIO)PYRIMIDINE-4-CARB&5-Bromo-2-(methylthio)pyrimidine-carboxylic acid5-Bromo-2-(methylthio)-pyrimidin-4-carboxylic acid5-Bromo-2-(Methylthio)-4-pyrimidine carboxylic acid5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylicaci

NSC1573185-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acidMaybridge4_003348SCHEMBL13252255-Bromo-2-(methylsulphanyl)pyrimidine-4-carboxylic acidSCHEMBL29428717DTXSID80303203YJEWVVYJOJJLBP-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 50593-92-5
PubChem CID: 291786
DTXSID: DTXSID80303203
EC Number: 626-230-7
Nikkaji: J1.894.839G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 88,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 158 · 158-162 °C (dec.)
Siedepunkt: 414.5 · 414.5±30.0 °C(Predicted)
Dichte: 1.91 · 1.91±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 1.31 · 1.31±0.10(Predicted)
InChI: InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey: YJEWVVYJOJJLBP-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(Br)C(C(O)=O)=N1
CAS Datenbank: 50593 · 50593-92-5(CAS DataBase Reference)

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29335990
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-36/37-28
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid serves as a precursor for synthesizing pyrimidine-4-carbohydrazide via reaction with hydrazine hydrate in ethanol under reflux, and for producing intermediates bearing a methyl sulfide group[5-6].