1-[3-クロロ-5-(トリフルオロメチル)ピリド-2-イル]-1,4-ジアゼパン

1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane

HCID 735734

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 231953-40-5
標準SMILES: FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
InChIKey: PKKLERQDFWUWNM-UHFFFAOYSA-N
分子式: C11H13ClF3N3
平均分子量: 279.69 g/mol
単同位体質量: 279.0750096

名称と識別子

優先名称: 1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane
IUPAC: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
現地名: 1-[3-クロロ-5-(トリフルオロメチル)ピリド-2-イル]-1,4-ジアゼパン
英語名: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane
分子式: C11H13ClF3N3
分子量: 279.69

名称と別名

231953-40-51-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepaneDTXSID00352814RefChem:1054147DTXCID703038781-[3-Chloro-5-(Trifluoromethyl)-2-Pyridyl]-1,4-DiazepaneC11H13ClF3N3MFCD002388561H-1,4-Diazepine, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hexahydro-1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]-1,4-diazepane1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

名称をさらに表示

1-[3-クロロ-5-(トリフルオロメチル)ピリド-2-イル]-1,4-ジアゼパン1-[3-クロロ-5-(トリフルオロメチル)-2-ピリジニル]-1,4-ジアゼパンTOSLAB 803433BUTTPARK 33\06-201-(3-Chloro-5-trifluoromethyl-2-pyridyl)homopiperazine1-3-Chloro-5-(trifluoromethyl)pyridin-2-ylü-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazine97%

1-[3-Chloro-5-(trifluoromethyl)-pyridin-2-yl]-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]homopiperazineorb3030224SCHEMBL2009112CHEMBL5641809SCHEMBL302234091-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazineFr14171

データベース識別子

CAS: 231953-40-5
PubChem CID: 735734
DTXSID: DTXSID00352814
ChEMBL: CHEMBL5641809
EC Number: 679-169-3

物性

構造計算による物性

XLogP: 2.5
極性表面積: 28.2 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 275

物理化学的性質

融点: 128 °C · 128°C
沸点: 128 °C · 128°C
比重(密度): 1.306 · 1.306±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: liquid
酸解離定数(Pka): 10.02 · 10.02±0.20(Predicted)
色: Yellow/ pale brown
InChI: 1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
InChIKey: PKKLERQDFWUWNM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
CAS データベース: 231953 · 231953-40-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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 CategoriesAcute Tox. 3 (20%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2940000080
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36/37/39-45
hazard_class: 8
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

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