3-アミノ-4-(シクロヘキシルアミノ)安息香酸エチル

Ferrostatin-1

HCID 4068248

基本情報

CAS: 347174-05-4
標準SMILES: CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N
分子式: C15H22N2O2
平均分子量: 262.35 g/mol

概要

Ferrostatin-1 is an ethyl ester resulting from the formal condensation of the carboxy group of 3-amino-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis, a distinct non-apoptotic form of cell death caused by lipid peroxidation. It is also a radical-trapping antioxidant and has the ability to reduce the accumulation of lipid peroxides and chain-carrying peroxyl radicals. It has a role as a ferroptosis inhibitor, an antioxidant, an antifungal agent, a radical scavenger, a neuroprotective agent and a radiation protective agent. It is an ethyl ester, a substituted aniline and a primary arylamine.

名称と識別子

優先名称: Ferrostatin-1
IUPAC: ethyl 3-amino-4-(cyclohexylamino)benzoate
現地名: 3-アミノ-4-(シクロヘキシルアミノ)安息香酸エチル
英語名: Ferrostatin-1 (Fer-1)
分子式: C15H22N2O2
分子量: 262.35

名称と別名

Ferrostatin-1CHEBI:173086RefChem:140298347174-05-4Ethyl 3-amino-4-(cyclohexylamino)benzoateFerrostatin-1 (Fer-1)Ferrostatin 1Fer-1MFCD08072959Benzoic acid, 3-amino-4-(cyclohexylamino)-, ethyl ester3-amino-4-cyclohexylaminobenzoic acid ethyl esterCHEMBL3633556

名称をさらに表示

3-アミノ-4-(シクロヘキシルアミノ)安息香酸エチル3-アミノ-4-シクロヘキシルアミノ安息香酸エチルエチル 3-アミノ-4-(シクロヘキシルアミノ)ベンゾアートフェロスタチン-1フェロスタチン1Fer1Fer 1SML0583-5MGFerrostatins-13-amino-4-(cycLCCP.347174-05-4-G-1Fer-1 (Ferrostatin-1)Ferrostatin-1, 10 mM in DMSO

ethyl 3-amino-4-cyclohexylaminobenzoateferrrostatin 1Ferrostatin-1 (Fer-1)?3-amino-4-(cyclohexylamino)-benzoic acid, ethyl esterorb1225231orb1300714SCHEMBL2032512SCHEMBL18137149

データベース識別子

CAS: 347174-05-4
PubChem CID: 4068248
ChEMBL: CHEMBL3633556
ChEBI: CHEBI:173086
EC Number: 803-483-3
Nikkaji: J1.937.012G

物性

構造計算による物性

XLogP: 3.3
極性表面積: 64.4 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 19
形式電荷: 0
複雑度: 290

物理化学的性質

沸点: 437.3 · 437.3±35.0 °C(Predicted)
比重(密度): 1.15 · 1.150±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: 10 mg/mL、透明 · DMSO：可溶10mg/mL、透明
酸解離定数(Pka): 4.78 · 4.78±0.11(Predicted)
外見: 粉
色: 、淡い紫～褐色
安定性: 2 · 購入日から2年間安定です。この DMSO またはエタノール溶液は、-20°C で 1 か月間保存できます。
InChI: InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3
InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C1=CC=C(NC2CCCCC2)C(N)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.