2-(Methylsulfanyl)pyrimidine-4-carboxylic acid

HCID 295775CAS 1126-44-9

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Grundinformationen

Standard-SMILES: CSc1nccc(C(=O)O)n1
InChIKey: IAGNLKODEFUQDV-UHFFFAOYSA-N
Summenformel: C6H6N2O2S
Durchschnittliche Molmasse: 170,19 g/mol
Monoisotopische Masse: 170,01499861

Namen und Bezeichner

Bevorzugter Name: 2-(Methylsulfanyl)pyrimidine-4-carboxylic acid
IUPAC: 2-methylsulfanylpyrimidine-4-carboxylic acid
Englischer Name: 2-Thiomethylpyrimidine-4-carboxylic acid
Summenformel: C6H6N2O2S
Molmasse: 170.19

Namen und Synonyme

2-(methylsulfanyl)pyrimidine-4-carboxylic acidRefChem:461385694-841-61126-44-92-Methylsulfanylpyrimidine-4-carboxylic acid2-(methylthio)pyrimidine-4-carboxylic acid2-Methylsulfanyl-pyrimidine-4-carboxylic acid2-Methylthiopyrimidine-4-carboxylic acidMFCD098348082-(METHYLTHIO)-4-PYRIMIDINECARBOXYLIC ACIDNSC165382SCHEMBL1735064

Weitere Namen anzeigen

2-Thioformylpyrimidine-4-carboxylic acid2-Thiomethylpyrimidine-4-carboxylic acid2-Methylsulfanylpyrimidine-4-carboxylicaci2-(Methylthio)-pyrimidin-4-carboxylic acid2-MethylsulfanylpyriMidin-4-carboxylic acid4-Pyrimidinecarboxylic acid, 2-(methylthio)-2-Mthylsulfanyl-pyriMidine-4-carboxylic acid2-Methyl SulfanylpyriMidene-4-carboxylic acid

DTXSID20304315IAGNLKODEFUQDV-UHFFFAOYSA-NAKOS005256876CS-W003659DS-0262NSC-165382SB30759AC-26634

Datenbank-Bezeichner

CAS: 1126-44-9
PubChem CID: 295775
DTXSID: DTXSID20304315
EC Number: 694-841-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 88,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 154

Physikochemische Eigenschaften

Schmelzpunkt: 208 · 208-210 °C (decomp)
Siedepunkt: 378.4 · 378.4±15.0 °C(Predicted)
Dichte: 1.45 · 1.45±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Powder
pka: 2.66 · 2.66±0.10(Predicted)
Farbe: White to pale yellow
InChI: InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey: IAGNLKODEFUQDV-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(C(O)=O)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.；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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 29335995
risk_code: 36
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Anwendungen

Verwenden2-Thiomethylpyrimidine-4-carboxylic Acid was a useful reagent in development of orally bioavailable bicyclic pyrazolones as inhibitors of tumor necrosis factor.