2-ブチル-3-[[2'-シアノ-[1,1'-ビフェニル]-4-イル]メチル]-1,3-ジアザスピロ[4,4]ノナ-1-エン-4-オン

4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile

HCID 9843116

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 138401-24-8
標準SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
分子式: C25H27N3O
平均分子量: 385.5 g/mol
単同位体質量: 385.21541248

名称と識別子

優先名称: 4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile
IUPAC: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile
現地名: 2-ブチル-3-[[2'-シアノ-[1,1'-ビフェニル]-4-イル]メチル]-1,3-ジアザスピロ[4,4]ノナ-1-エン-4-オン
英語名: 4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile
分子式: C25H27N3O
分子量: 385.5

名称と別名

138401-24-8EC 423-500-4EC 604-075-64'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrileRefChem:505887423-500-4604-075-64'-((2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]biphenyl-2-carbonitrileIrbesartan Cyano ImpurityMFCD06658242

名称をさらに表示

2-ブチル-3-[[2'-シアノ-[1,1'-ビフェニル]-4-イル]メチル]-1,3-ジアザスピロ[4,4]ノナ-1-エン-4-オン4'-[(2-ブチル-4-オキソ-1,3-ジアザスピロ[4,4]ノナ-1-エン-3-イル)メチル]-[1,1'-ビフェニル]-2-カルボニトリル4′-[(2-ブチル-4-オキソ-1,3-ジアザスピロ[4.4]ノナ-1-エン-3-イル)メチル]ビフェニル-2-カルボニトリル4'-({2-ブチル-4-オキソ-1,3-ジアザスピロ[4.4]ノナ-1-エン-3-イル}メチル)-[1,1'-ビフェニル]-2-カルボニトリル4′-[(2-ブチル-4-オキソ-1,3-ジアザスピロ[4.4]ノナ-1-エン-3-イル)メチル]-1,1′-ビフェニル-2-カルボニトリルIrbint-A044'-[(2-Butyl-4-oxo-1Irbesartan AlkylationIrbesartan IMpurity BIrbesartanHydrocarbonIrbesartan Impurity 12

[1,1'-Biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-Butyl-3-[[2'-cyano-[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4,4]non-1-en-4-one2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrileCHEMBL332051CyanoIrbesartan4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-Biphenyl]-2-carbonitrile4'-({2-BUTYL-4-OXO-1,3-DIAZASPIRO[4.4]NON-1-EN-3-YL}METHYL)-[1,1'-BIPHENYL]-2-CARBONITRILE4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1'-biphenyl]-2-carbonitrile

データベース識別子

CAS: 138401-24-8
PubChem CID: 9843116
DTXSID: DTXSID20431716
ChEMBL: CHEMBL332051
EC Number: 423-500-4、604-075-6
Nikkaji: J570.366B

物性

構造計算による物性

XLogP: 4.7
極性表面積: 56.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 29
形式電荷: 0
複雑度: 661

物理化学的性質

融点: 95 · 95-97°C
沸点: 576.5 · 576.5±60.0 °C(Predicted)
比重(密度): 1.15 · 1.15
蒸気圧: 0 Pa · 0Pa at 20℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: Crystalline
酸解離定数(Pka): 2.45 · 2.45±0.20(Predicted)
色: White to Almost white
InChI: InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(CN3C(=O)C4(CCCC4)N=C3CCCC)C=C2)=CC=CC=C1C#N
LogP: 3.7 at · 3.7 at 20℃ and pH7
表面張力: 72.5 mN/m · 72.5mN/m at 1.025mg/L and 20℃
CAS データベース: 138401 · 138401-24-8(CAS DataBase Reference)

化学的性質

化学的特性4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile is WHite Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H400 (50%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 14-03-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/12919

Status: Active Update: 29-09-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/10903

Hazard Classes and Categories · 4 件

Aquatic Chronic 1 (100%)

Aquatic Acute 1 (50%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

安全データ

ridadr: 3077
hs_code: 2933.29.4300
risk_code: 50/53
hazard_code: N
safety_code: 60-61
毒劇物取締法: 劇物

化学と産業

応用分野

使用4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile is a butyldiazaspirononenone derivative used in the preparation of acetylcholinesterase inhibitors. An impurity found in Irbesartan (I751000).