2,2-Dimethylpropanethioamide

HCID 3031130

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Grundinformationen

CAS: 630-22-8
Standard-SMILES: CC(C)(C)C(N)=S
InChIKey: FJZJUSOFGBXHCV-UHFFFAOYSA-N
Summenformel: C5H11NS
Durchschnittliche Molmasse: 117,22 g/mol
Monoisotopische Masse: 117,06122035

Namen und Bezeichner

Bevorzugter Name: 2,2-Dimethylpropanethioamide
IUPAC: 2,2-dimethylpropanethioamide
Englischer Name: 2,2-Dimethylthiopropionamide
Summenformel: C5H11NS
Molmasse: 117.21

Namen und Synonyme

2,2-dimethylpropanethioamide630-22-8DTXSID00388714RefChem:441460DTXCID60339681677-829-52,2-Dimethylthiopropionamide2,2,2-TrimethylthioacetamideMFCD09742834thiopivalamidePropanethioamide, 2,2-dimethyl-NSC-381432

Weitere Namen anzeigen

NSC 381432NeopentanethioamideDalafenil Impurity 4Dabrafenib Impurity 242,2-DIMETHYLTHIOPROPIOMIDE2,2-Trimethylthioacetamide2,2,2-Trimethylthioacetamide,

Dabrafenib related; GW 441956XA6BU74S3WN2,2-dimethyl-thiopropionamide2,2-dimethylthio propionamideSCHEMBL10260122,2,2-DimethylthiopropionamideNIOSH/UE4523000SCHEMBL12102191

Datenbank-Bezeichner

CAS: 630-22-8
PubChem CID: 3031130
DTXSID: DTXSID00388714
UNII: A6BU74S3WN
EC Number: 677-829-5
Nikkaji: J134.572I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 58,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 80,6

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-119℃ (ethyl acetate hexane )
Siedepunkt: 162.1 · 162.1±23.0℃ (760 Torr)
Dichte: 0.978 · 0.978±0.06 g/cm3 (20 ºC 760 Torr)
Flammpunkt: 51.9 · 51.9±22.6℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Ethyl Acetate
Aggregatzustand: Solid
pka: 13.33 · 13.33±0.29(Predicted)
Farbe: White
Wasserlöslichkeit: Soluble in water (10 g/L) (25°C).
InChI: InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
InChIKey: FJZJUSOFGBXHCV-UHFFFAOYSA-N
SMILES: C(N)(=S)C(C)(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 06-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30692

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2930909899

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,2-Dimethylthiopropionamide is used as a reagent to synthesize Dabrafenib, an inhibitor of BRAF kinase that is used to treat BRAF V600-mutation positive carcinoma. BRAF is a gene that mediates cell growth and is activated by mutations caused by cancer. 2,2-Dimethylthiopropionamide is also used as a reagent to prepare sulfonyl-substituted 4,5-diarylthiazoles, compounds that act as cyclooxygenase-2 inhibitors (anti-inflammatory agents).