CAS 630-22-8 2,2-Dimethylpropanethioamide (HCID 3031130)

基本情報

CAS: 630-22-8
標準SMILES: CC(C)(C)C(N)=S
InChIKey: FJZJUSOFGBXHCV-UHFFFAOYSA-N
分子式: C5H11NS
平均分子量: 117.22 g/mol
単同位体質量: 117.06122035

名称と識別子

優先名称: 2,2-Dimethylpropanethioamide
IUPAC: 2,2-dimethylpropanethioamide
現地名: 2,2,2-トリメチルチオアセトアミド
英語名: 2,2-Dimethylthiopropionamide
分子式: C5H11NS
分子量: 117.21

名称と別名

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

名称をさらに表示

2,2,2-トリメチルチオアセトアミド2,2,2-トリメチルチオアセトアミド, 97%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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.1
極性表面積: 58.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 80.6

物理化学的性質

融点: 117 · 117-119℃ (ethyl acetate hexane )
沸点: 162.1 · 162.1±23.0℃ (760 Torr)
比重(密度): 0.978 · 0.978±0.06 g/cm3 (20 ºC 760 Torr)
闪点: 51.9 · 51.9±22.6℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、酢酸エチル
外見: 個体
酸解離定数(Pka): 13.33 · 13.33±0.29(Predicted)
色: 白い
水溶解度: 水に可溶 (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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2930909899

化学と産業

応用分野 · 1 件

使用2,2-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).