2,2-Diphenyl-4-piperidin-1-ylbutanenitrile

HCID 224577CAS 5424-08-8

基本情報

標準SMILES: N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: VXPUAJALRVCLNP-UHFFFAOYSA-N
分子式: C21H24N2
平均分子量: 304.4 g/mol
単同位体質量: 304.19394877

名称と識別子

優先名称: 2,2-Diphenyl-4-piperidin-1-ylbutanenitrile
IUPAC: 2,2-diphenyl-4-piperidin-1-ylbutanenitrile
英語名: 2,2-Diphenyl-4-(piperidin-1-yl)butanenitrile
分子式: C21H24N2
分子量: 304.43

名称と別名

5424-08-82,2-diphenyl-4-piperidin-1-ylbutanenitrileDTXSID20279559RefChem:243651DTXCID902307132,2-diphenyl-4-(piperidin-1-yl)butanenitrileCHEMBL2205324NSC13173starbld0047969SCHEMBL11625051VXPUAJALRVCLNP-UHFFFAOYSA-NBDBM50401667

名称をさらに表示

Fenpiverinium bromide IHS Impurity C1-Piperidinebutanenitrile, α,α-diphenyl-2,2-diphenyl-4-(1-piperidyl)butanenitrile

NSC-13173AKOS0243266082,2-diphenyl-4-piperidinobutyronitrilepiperidine, 1-(3-cyano-3,3-diphenyl)propyl-2,2-DIPHENYL-4-PIPERIDIN-1-YL-BUTYRONITRILE

データベース識別子

CAS: 5424-08-8
PubChem CID: 224577
DTXSID: DTXSID20279559
ChEMBL: CHEMBL2205324
EC Number: 168-293-9
Nikkaji: J343.059F

物性

構造計算による物性

XLogP: 4.3
極性表面積: 27 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 23
形式電荷: 0
複雑度: 371

物理化学的性質

融点: 76 °C · 76 °C
沸点: 234 · 234-235 °C(Press: 7 Torr)
比重(密度): 1.063 · 1.063±0.06 g/cm3(Predicted)
溶解性: soluble in Chloroform
外見: Solid
酸解離定数(Pka): 8.65 · 8.65±0.10(Predicted)
色: Amber

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.