5-ホルミル-2,4-ジメチル-3-ピロールカルボン酸エチル

ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

HCID 137485

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2199-59-9
標準SMILES: CCOC(=O)c1c(C)[nH]c(C=O)c1C
InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
分子式: C10H13NO3
平均分子量: 195.21 g/mol
単同位体質量: 195.08954328

名称と識別子

優先名称: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
現地名: 5-ホルミル-2,4-ジメチル-3-ピロールカルボン酸エチル
英語名: Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
分子式: C10H13NO3
分子量: 195.22

名称と別名

Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylateRefChem:595783606-886-02199-59-95-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterMFCD00030352ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylateSunitinib Impurity 381H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid Ethyl EsterEthyl 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate2,4-dimethyl-3-ethoxycarbonyl-5-formylpyrrole

名称をさらに表示

5-ホルミル-2,4-ジメチル-3-ピロールカルボン酸エチル5-ホルミル-2,4-ジメチル-1H-ピロール-3-カルボン酸エチルエステル5-ホルミル-2,4-ジメチル-1H-ピロール-3-カルボン酸エチルSunitinib Impurity 293,5-Dimethyl-4-(ethoxycarbonyl)-Ethyl 2,4-dimethyl-5-formylpyrrole-3-carboxylateETHYL 3,5-DIMETHYL-2-FORMYLPYRROLE-4-CARBOXYLATEEthyl5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate>Ethyl5-formyl-2,4-dimethylpyrrole-3-carboxylate,95%

GDISALBEIGGPER-UHFFFAOYSA-NNSC13426Ethyl5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylateSCHEMBL1627475DTXSID60176417NSC 13426NSC-13426SBB052285

データベース識別子

CAS: 2199-59-9
PubChem CID: 137485
DTXSID: DTXSID60176417
EC Number: 606-886-0
Nikkaji: J1.979.950F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 59.2 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: 4
重原子数: 14
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 164 to · 164.0 to 168.0 °C
沸点: 358.4 · 358.4±42.0 °C(Predicted)
比重(密度): 1.173 · 1.173±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 14.65 · 14.65±0.50(Predicted)
外見: 個体
色: ベージュ
InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(OCC)=O)=C1C
CAS データベース: 2199 · 2199-59-9(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-59-9)

化学的性質

化学的特性Brown crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2933998090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野

使用5-ForMyl-2,4-diMethyl-1H-pyrrole-3-carboxylic Acid Ethyl Ester is used as an intermediate in the synthesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.