2,4-ジメチル-1,3-チアゾール-5-カルブアルデヒド

2,4-Dimethyl-1,3-thiazole-5-carbaldehyde

HCID 2776249

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 95453-54-6
標準SMILES: Cc1nc(C)c(C=O)s1
InChIKey: XAHWXDLKIYXDCK-UHFFFAOYSA-N
分子式: C6H7NOS
平均分子量: 141.19 g/mol
単同位体質量: 141.02483502

名称と識別子

優先名称: 2,4-Dimethyl-1,3-thiazole-5-carbaldehyde
IUPAC: 2,4-dimethyl-1,3-thiazole-5-carbaldehyde
現地名: 2,4-ジメチル-1,3-チアゾール-5-カルブアルデヒド
英語名: 2,4-DIMETHYL-1,3-THIAZOLE-5-CARBALDEHYDE
分子式: C6H7NOS
分子量: 141.19

名称と別名

2,4-dimethyl-1,3-thiazole-5-carbaldehydeRefChem:443717626-115-195453-54-62,4-dimethylthiazole-5-carbaldehyde2,4-Dimethylthiazole-5-carboxaldehyde5-Thiazolecarboxaldehyde, 2,4-dimethyl-2,4-DIMETHYL-1,3-THIAZOLE-5-CARBOXALDEHYDEMFCD034073202,4-Dimethyl-5-formyl-1,3-thiazoleiflab-bb f2124-02205-thiazolecarboxaldehyde, 2,4-dimethyl- (9ci)

名称をさらに表示

2,4-ジメチル-1,3-チアゾール-5-カルブアルデヒド2,4-Dimethylthiazol-5-carbaldehyde2,4-dimethylthaizole-5-carbaldehyde

5-thiazolecarboxaldehyde,2,4-dimethyl-SCHEMBL454739SCHEMBL1042202DTXSID20379922XAHWXDLKIYXDCK-UHFFFAOYSA-NSBB0862012,4-dimethylthiazol-5-carboxaldehydeAKOS007930894

データベース識別子

CAS: 95453-54-6
PubChem CID: 2776249
DTXSID: DTXSID20379922
EC Number: 626-115-1

物性

構造計算による物性

XLogP: 1.5
極性表面積: 58.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 118

物理化学的性質

融点: 23 · 23-27 °C(lit.)
沸点: 64 °C · 64 °C
比重(密度): 1.213 · 1.213±0.06 g/cm3(Predicted)
闪点: 210 °F · 210 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 2.25 · 2.25±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；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, P317, 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 41 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2934100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36

化学と産業

応用分野 · 1 件

使用2,4-Dimethylthiazole-5-carboxaldehyde is used to synthesize tetrasubstituted ethylenediamine-based derivs. as potent anticancer hFTase inhibitors. It is also used to prepare piperazinyl benzimidazoles as antagonists of gonadotropin-releasing hormone receptor.