CAS 356068-86-5 N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide (HCID 20761785)

基本情報

CAS: 356068-86-5
標準SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C
InChIKey: BRZYBFNUINXZMJ-UHFFFAOYSA-N
分子式: C14H23N3O2
平均分子量: 265.35 g/mol
単同位体質量: 265.17902698

名称と識別子

優先名称: N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
IUPAC: N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
現地名: N-(2-(ジエチルアミノ)エチル)-5-ホルミル-2,4-ジメチル-1H-ピロール-3-カルボキサミド
英語名: N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
分子式: C14H23N3O2
分子量: 265.35

名称と別名

356068-86-5N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamideN-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide8TS2JL9Q75DTXSID406096721H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-formyl-2,4-dimethyl-5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid N-(2-diethylaminoethyl)amideRefChem:161608DTXCID70560429807-829-4MFCD12913910

名称をさらに表示

N-(2-(ジエチルアミノ)エチル)-5-ホルミル-2,4-ジメチル-1H-ピロール-3-カルボキサミドsunitinib PI-5Sunitinib Malate 2N-(2-(Diethylamino)Sunitinib Impurity 3Sunitinib Impurity 50Sunitinib EP Impurity-CN-[2-(Diethylamino)ethylSunitinib Aldehyde ImpurityN-[2-(Diethylamino)ethyl]-5-formyl-

Sunitinib Impurity DN-[2-(Diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid N-(2-diethylaminoethyl)amideUNII-8TS2JL9Q75SCHEMBL1044420BRZYBFNUINXZMJ-UHFFFAOYSA-NAKOS015896193N-[2-(Diethylamino)ethyl]-2,4-dimethyl-5-formyl-1H-pyrrole-3-carboxamideAC-8962

物性

構造計算による物性

XLogP: 1.3
極性表面積: 65.2 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 7
重原子数: 19
形式電荷: 0
複雑度: 305

物理化学的性質

融点: 145 · 145-148°C
沸点: 389.9 · 389.9±42.0 °C(Predicted)
比重(密度): 1.096 · 1.096
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: ジクロロメタン（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 15.07 · 15.07±0.50(Predicted)
色: オフホワイト
InChI: InChI=1S/C14H23N3O2/c1-5-17(6-2)8-7-15-14(19)13-10(3)12(9-18)16-11(13)4/h9,16H,5-8H2,1-4H3,(H,15,19)
InChIKey: BRZYBFNUINXZMJ-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(NCCN(CC)CC)=O)=C1C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

hs_code: 2933998090

化学と産業

応用分野

使用N-[2-(Diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide is used in the preparation of (pyrrolylmethylidene)indolinones as tyrosine kinase inhibitors.