2-アミノチアゾール-5-カルボン酸メチル

Methyl 2-aminothiazole-5-carboxylate

HCID 238005CAS 6633-61-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cnc(N)s1
InChIKey: UJNNCGWBDJHCEM-UHFFFAOYSA-N
分子式: C5H6N2O2S
平均分子量: 158.18 g/mol
単同位体質量: 158.01499861

名称と識別子

優先名称: Methyl 2-aminothiazole-5-carboxylate
IUPAC: methyl 2-amino-1,3-thiazole-5-carboxylate
現地名: 2-アミノチアゾール-5-カルボン酸メチル
英語名: Methyl 2-aminothiazole-5-carboxylate
分子式: C5H6N2O2S
分子量: 158.18

名称と別名

Methyl 2-aminothiazole-5-carboxylateDTXSID60285518RefChem:814122DTXCID40236669640-111-76633-61-0Methyl 2-amino-1,3-thiazole-5-carboxylateMFCD037885625-THIAZOLECARBOXYLIC ACID, 2-AMINO-, METHYL ESTERSCHEMBL33099MLS0026083652-amino-5-carbomethoxy-thiazole

名称をさらに表示

2-アミノチアゾール-5-カルボン酸メチルNSC 42123RARECHEM AL BF 12632-aminothiazole-5-carboxylate2-aminothiazole-5-methyl formate2-AMino-5-(Methoxycarbonyl)thiazoleMethyl 2-AMino-5-thiazolecarboxylateMethyl 2-Aminothioazole-5-carboxylate2-Amino-5-(methoxycarbonyl)-1,3-thiazoleMethyl 2-Aminothiazole-5-carboxylate >

2-aminothiazole-5-carboxylic acid methyl esterHMS3078M17FS-2685BP-10836Methyl 2-imino-2,3-dihydrothiazole-5-carboxylateMethyl 2-imino-2,3-dihydro-1,3-thiazole-5-carboxylateMethyl2-aminothiazole-5-carboxylateNSC42123

データベース識別子

CAS: 6633-61-0
PubChem CID: 238005
DTXSID: DTXSID60285518
ChEMBL: CHEMBL1886840
EC Number: 640-111-7

物性

構造計算による物性

XLogP: 0.8
極性表面積: 93.5 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 142

物理化学的性質

融点: 182 · 182-186°C
沸点: 298.7 · 298.7±13.0 °C(Predicted)
比重(密度): 1.408 · 1.408±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 3.02 · 3.02±0.10(Predicted)
外見: 個体
色: タン～ライトブラウン
InChI: InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
InChIKey: UJNNCGWBDJHCEM-UHFFFAOYSA-N
SMILES: S1C(C(OC)=O)=CN=C1N
CAS データベース: 6633 · 6633-61-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): 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]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, 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 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 (25%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (25%)；STOT SE 3 (75%)

安全データ

hs_code: 29349990
risk_code: 36/37/38
hazard_note: Harmful
safety_code: 26-36/37/39

化学と産業

応用分野

使用Methyl 2-Aminothiazole-5-carboxylate (cas# 6633-61-0) is a compound useful in organic synthesis.

上流・下流製品情報

上流原料

2-クロロ-2-ホルミル酢酸メチルクロロ酢酸メチル 3-メトキシアクリル酸メチルぎ酸メチル Carbamimidothioic acid 水酸化ナトリウム

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