5-メチル-1H-ピラゾール-3-カルボン酸エチル

Ethyl 5-methyl-1H-pyrazole-3-carboxylate

HCID 77645

基本情報

CAS
4027-57-0
標準SMILES
CCOC(=O)c1cc(C)[nH]n1
InChIKey
BOTXQJAHRCGJEG-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 5-methyl-1H-pyrazole-3-carboxylate
IUPAC
ethyl 5-methyl-1H-pyrazole-3-carboxylate
現地名
5-メチル-1H-ピラゾール-3-カルボン酸エチル
英語名
Ethyl 3-methyl-1H-pyrazole-5-carboxylate
分子式
C7H10N2O2
分子量
154.17

名称と別名

Ethyl 5-methyl-1H-pyrazole-3-carboxylateEINECS 223-702-0DTXSID50193259NSC 44006NSC 62433RefChem:595815DTXCID10115750223-702-04027-57-0Ethyl 3-methyl-1H-pyrazole-5-carboxylateEthyl 3-methylpyrazole-5-carboxylate1226862-09-4
名称をさらに表示
5-メチル-1H-ピラゾール-3-カルボン酸エチル3-メチルピラゾール-5-カルボン酸エチル3-メチル-1H-ピラゾール-5-カルボン酸エチル3‐メチル‐1H‐ピラゾール‐5‐カルボン酸エチル3-メチル-5-ピラゾールカルボン酸エチル5-メチル-2H-ピラゾール-3-カルボン酸エチルエステルエチル 3-メチルピラゾール-5-カルボキシラートエチル 5-メチル-1H-ピラゾール-3-カルボキシラートAKOS PAO-0427BUTTPARK 29\06-793-methylpyrazole-5-ethyl formate3-Ethoxycarbonyl-5-methylpyrazoleETHYL 3-METHYL-5-PYRAZOLECARBOXYLATEEthyl3-Methylpyrazole-5-carboxylate>
1H-Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester5-Methyl-1H-pyrazole-3-carboxylic acid ethyl esterMFCD000525145-Methyl-2H-pyrazole-3-carboxylic acid ethyl esterEthyl 5-methylpyrazole-3-carboxylateUNII-55U2A7EN9X55U2A7EN9XCHEMBL4635398

データベース識別子

CAS
4027-57-0
PubChem CID
77645
DTXSID
DTXSID50193259
ChEMBL
CHEMBL4635398
UNII
55U2A7EN9X
EC Number
223-702-0
Nikkaji
J217.843E、J479.011A

物性

構造計算による物性

XLogP
1.2
極性表面積
55 Ų
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

物理化学的性質

融点
80 · 80-84 °C (lit.)
沸点
299.1 · 299.1±20.0 °C(Predicted)
比重(密度)
1.171 · 1.171±0.06 g/cm3(Predicted)
貯蔵温度
Sealed in dry,Room Temperature
外見
powder to crystal
酸解離定数(Pka)
11.6 · 11.60±0.10(Predicted)

化学的性質

化学的特性White to yellow solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): 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.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;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 (75%);Eye Irrit. 2A (75%);Acute Tox. 4 (25%);STOT SE 3 (75%)

安全データ

wgk
3
hs_code
29331990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-37/39
hazard_class
IRRITANT

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Ethyl 3-Methyl-5-pyrazolecarboxylate is a useful synthetic intermediate. It is used to prepare tetrahydroisoquinoline amide substituted Ph pyrazoles as selective Bcl-2 inhibitors. It is also studies as a hypolipidemic agent.

一般的な説明Ethyl 3-methylpyrazole-5-carboxylate can be prepared by reacting ethyl acetylpyruvate and hydrazine.

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

関連反応

19 件

化合物ノート

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