[(ジフェニルメチレン)アミノ]アセトニトリル

[(Diphenylmethylene)amino]acetonitrile

HCID 612957CAS 70591-20-7

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CCN=C(c1ccccc1)c1ccccc1
InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
分子式: C15H12N2
平均分子量: 220.27 g/mol
単同位体質量: 220.10004838

名称と識別子

優先名称: [(Diphenylmethylene)amino]acetonitrile
IUPAC: 2-(benzhydrylideneamino)acetonitrile
現地名: [(ジフェニルメチレン)アミノ]アセトニトリル
英語名: N-(Diphenylmethylene)aminoacetonitrile
分子式: C15H12N2
分子量: 220.27

名称と別名

70591-20-7[(Diphenylmethylene)amino]acetonitrile((Diphenylmethylene)amino)acetonitrileRefChem:390386628-942-3N-(Diphenylmethylene)aminoacetonitrile2-((Diphenylmethylene)amino)acetonitrile2-(benzhydrylideneamino)acetonitrileMFCD000099702-[(diphenylmethylidene)amino]acetonitrile2-[(Diphenylmethylene)amino]acetonitrileSCHEMBL783512

名称をさらに表示

[(α-フェニルベンジリデン)アミノ]アセトニトリル2-(ベンズヒドリリデンアミノ)アセトニトリル2-[(ジフェニルメチレン)アミノ]アセトニトリル(ジフェニルメチレンアミノ)アセトニトリル[(ベンズヒドリリデン)アミノ]アセトニトリル(ベンズヒドリリデンアミノ)アセトニトリルN-(ジフェニルメチレン)シアノメチルアミン[(ジフェニルメチレン)アミノ]アセトニトリルジフェニルメチレンアミノアセトニトリルN-(ジフェニルメチレン)アミノアセトニトリルＮ（ジフエニルメチレン）アミノアセトニトリルN‐(ジフェニルメチレン)アミノアセトニトリル(α-フェニルベンジリデンアミノ)アセトニトリル2-(ジフェニルメチレンアミノ)アセトニトリル2-[(ジフェニルメチリデン)アミノ]アセトニトリルベンズヒドリリデンアミノアセトニトリルene)aminoacetonitriLLABOTEST-BB LT00159830N-(Diphenylmethylene)acetonitrileDiphenylmethyleniminoacetonitrile(Benzhydrylideneamino)acetonitrile[(Benzhydrylidene)amino]acetonitrile(Diphenylmethyleneamino)acetonitrileN-(Diphenylmethylene)cyanomethylamine

DTXSID20346513AKOS005146359DS-1105N-(Diphenylmethylene) aminoacetonitrile[(diphenylmethylidene)amino]acetonitrileN-2-(Diphenylmethylene)iminoacetonitrileSMR0012243824,4-diphenyl-3-azabut-3-enenitrile

データベース識別子

CAS: 70591-20-7
PubChem CID: 612957
DTXSID: DTXSID20346513
ChEMBL: CHEMBL1515450
EC Number: 628-942-3
Nikkaji: J236.425E

物性

構造計算による物性

XLogP: 3
極性表面積: 36.2 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: 3
重原子数: 17
形式電荷: 0
複雑度: 278

物理化学的性質

融点: 83 · 83-86 °C
沸点: 351.21 °C · 351.21°C (rough estimate)
比重(密度): 1.1405 · 1.1405 (rough estimate)
屈折率: 1.5 · 1.5000 (estimate)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 95 %エタノール:可溶50mg/mL、透明、無色～微黄色 · 95%エタノール:可溶50mg/mL、透明、無色～微黄色
酸解離定数(Pka): 1.03 · 1.03±0.50(Predicted)
外見: 粉末または結晶
色: 白から黄色またはわずかに灰色
InChI: InChI=1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
SMILES: C(#N)C/N=C(\C1=CC=CC=C1)/C1=CC=CC=C1

化学的性質

化学的特性white to slightly grey crystals or cryst. powder

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, 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 40 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

Regulatory InformationStatus: Cease Manufacture Update: 17-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18454

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26
毒劇物取締法: 劇物

化学と産業

応用分野

使用N-(Diphenylmethylene)aminoacetonitrile is a reagent forα-amino acids using transition metal catalysis. It can also be used to synthesize Cathepsin B inhibitors.

調製方法

製造方法N-(Diphenylmethylene)aminoacetonitrile can be prepared by transimination of benzophenone imine with aminoacetonitrile hydrochloride. The crude product can often be used as it is or it can be recrystallized (Et2O/hexane or CCl4).