6-Chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

HCID 1472385CAS 477889-88-6

基本情報

標準SMILES: FC(F)c1nnc2ccc(Cl)nn12
InChIKey: ROMPZOMVJLWOLW-UHFFFAOYSA-N
分子式: C6H3ClF2N4
平均分子量: 204.56 g/mol
単同位体質量: 204.00143022

名称と識別子

優先名称: 6-Chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
IUPAC: 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
英語名: 6-Chloro-3-(difluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
分子式: C6H3ClF2N4
分子量: 204.56

名称と別名

6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazineDTXSID8013267106-chloro-3-(difluoromethyl)-(1,2,4)triazolo(4,3-b)pyridazineRefChem:541605DTXCID701756116867-833-7477889-88-66-chloro-3-(difluoromethyl)[1,2,4]triazolo[4,3-b]pyridazineMFCD02186392MLS000721272SCHEMBL2263665CHEMBL1612739

名称をさらに表示

1,2,4-Triazolo[4,3-b]pyridazine, 6-chloro-3-(difluoromethyl)-

YQF13486-chloro-3-difluoromethyl-[1,2,4]triazolo[4,3-b]pyridazineHMS2688I08CUA88988AKOS009315214SMR000335698CS-0452757EN300-108340

データベース識別子

CAS: 477889-88-6
PubChem CID: 1472385
DTXSID: DTXSID801326710
ChEMBL: CHEMBL1612739
EC Number: 867-833-7

物性

構造計算による物性

XLogP: 1.4
極性表面積: 43.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 193

実験および物理化学的性質

Solubility22.5 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

比重(密度): 1.82 · 1.82±0.1 g/cm3(Predicted)
酸解離定数(Pka): -2.52 · -2.52±0.30(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.