CAS 214358-33-5 1400w Dihydrochloride (HCID 2733515)

基本情報

CAS: 214358-33-5
標準SMILES: CC(N)=NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N
分子式: C10H17Cl2N3
平均分子量: 250.17 g/mol
単同位体質量: 249.0799529

名称と識別子

優先名称: 1400w Dihydrochloride
IUPAC: N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide;dihydrochloride
現地名: N-〔(3-アミノメチル)ベンジル]アセトアミジン
英語名: 1400 W Dihydrochloride, 96
分子式: C8H11NO
分子量: 137.17904

名称と別名

1400W dihydrochloride214358-33-5W-1400 dihydrochlorideK1BH573TYJUNII-K1BH573TYJN-((3-(Aminomethyl)phenyl)methyl)-ethanimidamide dihydrochlorideEthanimidamide, N-((3-(aminomethyl)phenyl)methyl)-, hydrochloride (1:2)N-[[3-(AMINOMETHYL)PHENYL]METHYL]-ETHANIMIDAMIDE DIHYDROCHLORIDERefChem:197142N-(3-(Aminomethyl)Benzyl)Acetimidamide Dihydrochloriden-(3-(aminomethyl)benzyl)acetamidine dihydrochloride1400W 2HCl

名称をさらに表示

1400W1400W二塩酸塩N-〔(3-アミノメチル)ベンジル]アセトアミジンN-(3-(アミノメチル)ベンジル)アセトアミジン二塩酸塩1400W 二塩酸塩1400W2HCl1400W 2HCCAS:214358-33-51400W (hydrochloride)1400W, iNOS inhibitor1400 W Dihydrochloride, 961400W dihydrochloride, 10 mM in DMSO1400W - CAS 214358-33-5 - CalbiochemN-[3-(AMinoMethyl)benzyl]ethaniMidaMide dihydrochloride

MFCD034286221400W (dihydrochloride)N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide;dihydrochlorideN-{[3-(AMINOMETHYL)PHENYL]METHYL}ETHANIMIDAMIDE DIHYDROCHLORIDECHEMBL544788SR-01000076199N-[3-(Aminomethyl)benzyl]acetimidamide DihydrochlorideN-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide dihydrochloride

データベース識別子

CAS: 214358-33-5
PubChem CID: 2733515
ChEMBL: CHEMBL544788
UNII: K1BH573TYJ

物性

構造計算による物性

極性表面積: 64.4 Å²
水素結合供与体数: 4
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 177

物理化学的性質

融点: 208 °C · 208 °C
貯蔵温度: -20 °C · -20°C
溶解性: 水に可溶 (最大 25 mg/ml)。
外見: 白い固体
色: 白い
水溶解度: 100 mM · Soluble to 100 mM in water
安定性: 使用時は現地でご用意ください。
InChI: 1S/C10H15N3.2ClH/c1-8(12)13-7-10-4-2-3-9(5-10)6-11;;/h2-5H,6-7,11H2,1H3,(H2,12,13);2*1H
InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N
SMILES: Cl[H].Cl[H].CC(=N)NCc1cccc(CN)c1

化学的性質

化学的特性white to off-white powder

安全と法規制

安全データ

wgk: 3
hs_code: 29242998
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用A selective inducible nitric oxide synthase (iNOS) inhibitor. A long-acting human iNOS inhibitor possessing an IC50 value of 2.0uM.

一般的な説明A selective, cell-permeable, irreversible, slow, tight-binding inhibitor of inducible nitric oxide synthase (iNOS; Kd = 7 nM). Suitable for use in both in vitro and in vivo systems. Has a protective effect against cerebral ischemia by reducing ischemic lesion volumes. Exhibits greater than 5000- and 200-fold potency against human iNOS relative to eNOS and nNOS, respectively, and greater than 1000-fold potency against rat iNOS relative to eNOS.

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化合物ノート

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