High Temperature Requirement A2 Inhibitor I

HCID 1102771CAS 313649-08-0

基本情報

標準SMILES: O=C1C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: NVNSXBXKNMWKEJ-UHFFFAOYSA-N
分子式: C27H17N3O5S
平均分子量: 495.5 g/mol
単同位体質量: 495.08889164

名称と識別子

優先名称: High Temperature Requirement A2 Inhibitor I
IUPAC: 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

名称と別名

UCF-101313649-08-0High Temperature Requirement A2 Inhibitor ICHEMBL24303275-((5-(2-nitrophenyl)furan-2-yl)methylene)-1,3-diphenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione5568-25-2Dihydro-5-[[5-(2-nitrophenyl)-2-furanyl]methylene]-1,3-diphenyl-2-thioxo-4,6(1H,5H)-pyrimidinedione5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dioneCBMicro_024944orb1306155SCHEMBL5398104

名称をさらに表示

DTXSID20360330GLXC-06321EX-A8528UCF-101?BDBM50614608CCG-11981HSCI1_000184AKOS000613220

データベース識別子

CAS: 313649-08-0、5568-25-2
PubChem CID: 1102771
DTXSID: DTXSID20360330
ChEMBL: CHEMBL2430327
EC Number: 808-976-7
Nikkaji: J1.896.438D

物性

構造計算による物性

XLogP: 5.6
極性表面積: 132 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 36
形式電荷: 0
複雑度: 864

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)