Imd-0354

HCID 5081913CAS 978-62-1

기본 정보

표준 SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-N
분자식: C15H8ClF6NO2
평균 분자량: 383.67 g/mol
단동위원소 질량: 383.0147752

이름 및 식별자

우선 이름: Imd-0354
IUPAC: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
영어명: IMD-0354
분자식: C15H8ClF6NO2
분자량: 383.67

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 6.2
극성 표면적: 49.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 2
무거운 원자 수: 25
형식 전하: 0
복잡도: 462

물리화학적 성질

끓는 점: 323.1 · 323.1±42.0 °C(Predicted)
밀도: 1.561 · 1.561
저장 조건: -20 °C · -20°C
용해도: DMSO(5mg/ml) 또는 에탄올(1mg/ml).
산도 계수 (pKa): 7.61 · 7.61±0.43(Predicted)
물리적 상태: 흰색 고체
색상: 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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29242990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도IMD-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.