Imd-0354

HCID 5081913

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基本情報

CAS: 978-62-1
標準SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-N
分子式: C15H8ClF6NO2
平均分子量: 383.67 g/mol
単同位体質量: 383.0147752

名称と識別子

優先名称: Imd-0354
IUPAC: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
英語名: IMD-0354
分子式: C15H8ClF6NO2
分子量: 383.67

名称と別名

978-62-1IMD-0354IMD 0354N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamideN-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamideIMD035476145IS906DTXSID50243248Benzamide, N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxy-3',5'-Salicyloxylidide, 5-chloro-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-Benzamide, N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-RefChem:147935

名称をさらに表示

IMD 0354 ，S2864IMD-0354 USP/EP/BPIMD-0354, 10 mM in DMSOIMD 0354, IKKbeta inhibitorIKK-2 Inhibitor V - CAS 978-62-1 - CalbiochemIMD-0354, 99%, a synthetic selective NF-kB inhibitorIMD0354,IκB kinase,Inhibitor,I kappa B kinase,IKK,inhibit,IMD-0354

DTXCID50165739635-542-2IKK-2 Inhibitor VTCMDC-125465MFCD00218820IKK-2-inhibitor-VSCHEMBL129165CHEMBL536151

データベース識別子

CAS: 978-62-1
PubChem CID: 5081913
DTXSID: DTXSID50243248
ChEMBL: CHEMBL536151
ChEBI: CHEBI:93310
UNII: 76145IS906
EC Number: 635-542-2
Nikkaji: J2.260.032J

物性

構造計算による物性

XLogP: 6.2
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 2
重原子数: 25
形式電荷: 0
複雑度: 462

物理化学的性質

沸点: 323.1 · 323.1±42.0 °C(Predicted)
比重(密度): 1.561 · 1.561
貯蔵温度: -20 °C · -20°C
溶解性: 溶解度: DMSO (5 mg/ml) またはエタノール (1 mg/ml)。
酸解離定数(Pka): 7.61 · 7.61±0.43(Predicted)
外見: 白い固体
色: White to off-white
InChI: 1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
InChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-N
SMILES: Oc1ccc(Cl)cc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F
CAS データベース: 978 · 978-62-1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29242990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用IMD-0354 has been used to study the effect of NF-κB (nuclear factor) inhibition on differentially expressed in chondrocytes 2. It has also been used to study the role of NF-κB signaling in tumor necrosis factor-induced certain transcription factors expression using human primary fibroblasts.