2,4-ジメチルチアゾール-5-カルボン酸

Dimethyl-1,3-thiazole-5-carboxylic acid

HCID 736488
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
53137-27-2
標準SMILES
Cc1nc(C)c(C(=O)O)s1
InChIKey
MQGBARXPCXAFRZ-UHFFFAOYSA-N
分子式
C6H7NO2S
平均分子量
157.19 g/mol
単同位体質量
157.01974964

名称と識別子

優先名称
Dimethyl-1,3-thiazole-5-carboxylic acid
IUPAC
2,4-dimethyl-1,3-thiazole-5-carboxylic acid
現地名
2,4-ジメチルチアゾール-5-カルボン酸
英語名
2,4-Dimethylthiazole-5-carboxylic acid
分子式
C6H7NO2S
分子量
157.19

名称と別名

dimethyl-1,3-thiazole-5-carboxylic acidRefChem:588445673-118-92,4-Dimethylthiazole-5-carboxylic acid53137-27-22,4-Dimethyl-1,3-thiazole-5-carboxylic acid5-thiazolecarboxylic acid, 2,4-dimethyl-MFCD000529432,4-dimethyl-5-thiazolecarboxylic acidF0804-15642,4-Dimethyl-thiazole-5-carboxylic acidA1EM7
名称をさらに表示
2,4-ジメチル-1,3-チアゾール-5-カルボン酸2,4-ジメチルチアゾール-5-カルボン酸2,4‐ジメチル‐1,3‐チアゾール‐5‐カルボン酸2,4-ジメチル-5-チアゾールカルボン酸AKOS BB-8977BUTTPARK 37\12-43AKOS BBS-00004449RARECHEM AL BE 1354TIMTEC-BB SBB005433IFLAB-BB F1912-00285-Carboxy-2,4-dimethyl-1,3-thiazole2,4-Dimethylthiazol-5-carboxylic acid
MLS000703159SCHEMBL286332orb30272695-Carboxy-2,4-dimethylthiazoleCHEMBL1574902DTXSID30353036CHEBI:194729MQGBARXPCXAFRZ-UHFFFAOYSA-N

データベース識別子

CAS
53137-27-2
PubChem CID
736488
DTXSID
DTXSID30353036
ChEMBL
CHEMBL1574902
ChEBI
CHEBI:194729
EC Number
673-118-9

物性

構造計算による物性

XLogP
1.6
極性表面積
78.4 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
1
重原子数
10

実験および物理化学的性質

Solubility>23.6 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点
235 °C · 235 °C (dec.)
貯蔵温度
2 · 2-8°C
溶解性
25 mg/ml; · DMF: 25 mg/ml; DMSO: 10 mg/ml; Ethanol: 5 mg/ml
外見
powder to crystal
色
White to Orange to Green
InChI
1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)

化学的性質

化学的特性White to yellow-orange solid

安全と法規制

GHS分類

GHS Classification · 5 件

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 (75%): 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 4 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 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (75%)

安全データ

wgk
3
hs_code
29341000
risk_code
36/37/38
化審法
(5)-3403
hazard_code
Xi
safety_code
22-24/25-37/39-26

化学と産業

応用分野

用途有機合成原料。

使用2,4-Dimethylthiazole-5-carboxylic acid is a highly functionalized and biased thiazole used for drug discovery. It is used as a heterocyclic building block to specifically modify lead compounds.

上流・下流製品情報

サプライヤー100 社

南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

関連反応

77 件
反応記録を作成

化合物ノート

読み込み中…