CAS 149554-29-0 6-(Piperazin-1-yl)pyridine-3-carbonitrile (HCID 2737184)

基本情報

CAS: 149554-29-0
標準SMILES: N#Cc1ccc(N2CCNCC2)nc1
InChIKey: ZYNPMKJQFWNFMI-UHFFFAOYSA-N
分子式: C10H12N4
平均分子量: 188.23 g/mol
単同位体質量: 188.10619638

名称と識別子

優先名称: 6-(Piperazin-1-yl)pyridine-3-carbonitrile
IUPAC: 6-piperazin-1-ylpyridine-3-carbonitrile
現地名: 6-(ピペラジノ)ピリジン-3-カルボニトリル
英語名: 6-Piperazinonicotinonitrile
分子式: C10H12N4
分子量: 188.23

名称と別名

149554-29-06-(Piperazin-1-Yl)Pyridine-3-CarbonitrileDTXSID10371899RefChem:306917DTXCID60322932673-113-16-(piperazin-1-yl)nicotinonitrile6-Piperazinonicotinonitrile6-piperazin-1-ylpyridine-3-carbonitrile6-piperazin-1-yl-nicotinonitrileMFCD008330243-Pyridinecarbonitrile, 6-(1-piperazinyl)-

名称をさらに表示

6-(ピペラジノ)ピリジン-3-カルボニトリルBUTTPARK 37\12-476-(Piperazin-1-yl)6-PIERAZINONICOTINONITRILE6-Piperazinonicotinonitrile ,98%6-(1-Piperazinyl)nicotinonitrile6-Piperazinonicotinonitrile, tech2-(Piperazin-1-yl)-5-pyridinecarbo2-(1-PIPERAZINO)PYRIDINE-5-CARBONITRILE

Maybridge3_0074382-(piperazin-1-yl)-5-pyridinecarbonitrile6-(Piperazino)pyridine-3-carbonitrileSCHEMBL231983N-(5-cyano-2-pyridyl)piperazineGS0789AKOS000149236D72681

データベース識別子

CAS: 149554-29-0
PubChem CID: 2737184
DTXSID: DTXSID10371899
EC Number: 673-113-1

物性

構造計算による物性

XLogP: 0.4
極性表面積: 52 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 131 °C · 131 °C
沸点: 403.2 · 403.2±40.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: Solid
酸解離定数(Pka): 8.47 · 8.47±0.10(Predicted)
InChI: InChI=1S/C10H12N4/c11-7-9-1-2-10(13-8-9)14-5-3-12-4-6-14/h1-2,8,12H,3-6H2
InChIKey: ZYNPMKJQFWNFMI-UHFFFAOYSA-N
SMILES: C1=NC(N2CCNCC2)=CC=C1C#N
CAS データベース: 149554 · 149554-29-0(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow powder or chunks

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
ridadr: 3439
hs_code: 29339900
risk_code: 20/21/22-36/37/38-25
hazard_code: Xi,T
safety_code: 26-36/37/39-45-24/25-23
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用6-Piperazinonicotinonitrile acts as a reagent in the synthesis and molecular docking studies of piperazine-derived constrained inhibitors of DPP-IV for treatment of type 2 Diabetes.