CAS 51605-32-4 Ethyl 4-methyl-5-imidazolcarboxylate (HCID 99200)

基本情報

CAS: 51605-32-4
標準SMILES: CCOC(=O)c1nc[nH]c1C
InChIKey: VLDUBDZWWNLZCU-UHFFFAOYSA-N
分子式: C7H10N2O2
平均分子量: 154.17 g/mol
単同位体質量: 154.07422757

名称と識別子

優先名称: Ethyl 4-methyl-5-imidazolcarboxylate
IUPAC: ethyl 5-methyl-1H-imidazole-4-carboxylate
現地名: 5-メチル-1H-イミダゾール-4-カルボン酸エチル
英語名: Ethyl 5-methyl-1H-imidazole-4-carboxylate
分子式: C7H10N2O2
分子量: 154.17

名称と別名

ethyl 5-methyl-4-imidazolecarboxylate1H-Imidazole-4-carboxylic acid, 5-methyl-, ethyl esterEmizco cpdET2TR8P0QGNSC-195976ETHYL 4-METHYL-5-IMIDAZOLCARBOXYLATERefChem:595471257-315-351605-32-4Ethyl 5-methyl-1H-imidazole-4-carboxylateEthyl 4-methyl-5-imidazolecarboxylateEthyl 4-methyl-1H-imidazole-5-carboxylate

名称をさらに表示

4-メチル-1H-イミダゾール-5-カルボン酸エチル5-メチル-3H-イミダゾール-4-カルボン酸エチル5-メチル-1H-イミダゾール-4-カルボン酸エチル4-メチル-5-イミダゾールカルボン酸エチルエチル 4-メチル-5-イミダゾールカルボキシラート4-Ethoxycarbonyl-5-methylimidazoleRARECHEM AL BI 0405Ethyl5-methyl-1H-4-imidazolecarboxylateEthyl 4-Methyl-5-iMidazolecarboxylate 98%

Ethyl-4-methyl-5-imidazolecarboxylateEthyl 4-methylimidazole-5-carboxylateMFCD000051995-Methyl-3H-imidazole-4-carboxylic acid ethyl ester1H-Imidazole-5-carboxylic acid, 4-methyl-, ethyl ester4-Carboethoxy-5-methylimidazoleNSC 1959765-Methyl-1H-imidazole-4-carboxylic acid ethyl ester

データベース識別子

CAS: 51605-32-4
PubChem CID: 99200
DTXSID: DTXSID5068655
ChEMBL: CHEMBL1704767
UNII: ET2TR8P0QG
EC Number: 257-315-3
Nikkaji: J236.731I

物性

構造計算による物性

XLogP: 1
極性表面積: 55 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 149

実験および物理化学的性質

Physical DescriptionOff-white or yellow crystalline powder; Odorless; [Acros Organics MSDS]

物理化学的性質

融点: 204 · 204-206 °C (lit.)
沸点: 323.7 · 323.7±22.0 °C(Predicted)
比重(密度): 1.171 · 1.171±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 50 mg/mL、透明、無色～淡黄色 · クロロホルム/メタノール: 可溶50mg/mL、透明、無色～淡黄色
外見: 結晶性粉末または結晶
酸解離定数(Pka): 11.47 · 11.47±0.10(Predicted)
色: オフホワイトからタン
InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
InChIKey: VLDUBDZWWNLZCU-UHFFFAOYSA-N
SMILES: C1NC(C(OCC)=O)=C(C)N=1
EPAの化学物質情報: 1 H-Imidazole-4-carboxylic · 1H-Imidazole-4-carboxylic acid, 5-methyl-, ethyl ester (51605-32-4)

化学的性質

off-white to yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationChemical: 1H-Imidazole-4-carboxylic acid, 5-methyl-, ethyl ester

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See 4-Methylimidazole.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

法規制情報

Regulatory InformationChemical: 1H-Imidazole-4-carboxylic acid, 5-methyl-, ethyl ester

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29332990
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Imidazole-5-carboxylic acid, 4-methyl-, ethyl ester: ACTIVE

応用分野

一般的な説明Ethyl 4-methyl-5-imidazolecarboxylate forms coordination compounds with Co(2+). These compounds inhibit photosynthetic electron flow and ATP-synthesis and acts as Hill reaction inhibitors.