5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
Grundinformationen
- CAS
61727-33-1- Standard-SMILES
CSc1ncc(Cl)c(C(=O)O)n1- InChIKey
SEPCYCDQJZTPHO-UHFFFAOYSA-N- Summenformel
- C6H5ClN2O2S
- Durchschnittliche Molmasse
- 204,63 g/mol
- Monoisotopische Masse
- 203,97602608
Namen und Bezeichner
- Bevorzugter Name
- 5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
- IUPAC
- 5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid
- Englischer Name
- 5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid
- Summenformel
- C6H5ClN2O2S
- Molmasse
- 204.64
Namen und Synonyme
5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acidRefChem:534473626-210-85-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid61727-33-1MFCD001739075-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid5-Chloro-2-methylsulfanyl-pyrimidine-4-carboxylic acidHMS2171M165-chloro-2-(methylthio)-4-pyrimidinecarboxylic acidSTK702749PS-4957
Weitere Namen anzeigen
BUTTPARK 97\18-95AKOS BBS-000002765-CHLORO-2-(METHYLTHIO)PYRIMIDINE-4-CAR&Chloro-2-(Methylthio)pyriMidine-4-carbox6-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid5-Chloro-2-(methylthio)-pyrimidin-4-carboxylic acid5-Chloro-2-(methylthio)pyrimidine-4-carboxylicAcid>4-Pyrimidinecarboxylic acid, 5-chloro-2-(methylthio)-
SB606995-Chloro-2-(methylthio)pyrimidine-4 -carboxylic acid4-pyrimidinecarboxylic acid, 5-chloro-2-(methylthio)-5-chloro-2-methylthiopyrimidine-4-carboxylic acid5-chloro-2-(methylthio)pyrimidine-4-carboxylicacidMaybridge1_002267FT-0600991MLS000551292
Datenbank-Bezeichner
- CAS
61727-33-1- PubChem CID
- 725711
- DTXSID
DTXSID10352401- ChEMBL
CHEMBL1416114- EC Number
- 626-210-8
- Nikkaji
- J1.708.856D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 88,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 181
Physikochemische Eigenschaften
- Schmelzpunkt
- 165 °C · 165 °C (dec.)
- Siedepunkt
- 396.4 · 396.4±22.0 °C(Predicted)
- Dichte
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- powder to crystal
- pka
- 1.2 · 1.20±0.25(Predicted)
- Farbe
- Light yellow to Yellow to Orange
- InChI
- InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
- InChIKey
- SEPCYCDQJZTPHO-UHFFFAOYSA-N
- SMILES
- C1(SC)=NC=C(Cl)C(C(O)=O)=N1
- CAS Datenbank
- 61727 · 61727-33-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
- 2933599590
- risk_code
- 36-37/38-36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden5-Chloro-2-(methylthio)-4-pyrimidinecarboxylic acid is a synthetic intermediate in the preparation of GSK3β inhibitors and non-nucleoside reverse transcriptase inhibitors for treating HIV infection.
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