N-Benzylethylenediamine (HCID 77801)

概要

a metabolite of N-benzylpiperazine; has nootropic and anxiogenic activities; structure in first source

名称と識別子

優先名称: N-Benzylethylenediamine
IUPAC: N'-benzylethane-1,2-diamine
現地名: N-ベンジルエチレンジアミン
英語名: N-Benzylethylenediamine
分子式: C9H14N2
分子量: 150.22

名称と別名

N-Benzylethylenediamine4152-09-41,2-Ethanediamine, N-(phenylmethyl)-6SY1AQX8QSNSC-18480DTXSID9063322BEDA compoundRefChem:829235DTXCID4039940223-984-5N1-Benzylethane-1,2-diamine(2-aminoethyl)(benzyl)amine

名称をさらに表示

N-ベンジルエチレンジアミン[2-(ベンジルアミノ)エチル]アミンN-(フェニルメチル)-1,2-エタンジアミンN-ベンジルエタン-1,2-ジアミンN-ベンジル-1,2-エタンジアミンＮベンジルエチレンジアミンN-(2-アミノエチル)-N-ベンジルアミンN1-ベンジルエタン-1,2-ジアミン(2-アミノエチル)(ベンジル)アミンN-BenzylethylenediamMonobenzylethylendiamine2-aminoethyl-(benzyl)amineN-Benzylethylenediamine,99%N-BENZYL-ETHANE-1,2-DIAMINE

Ethylenediamine, N-benzyl-N-BenzylethanediamineN'-benzylethane-1,2-diamineN-(2-aminoethyl)-N-benzylamineN-benzylethane-1,2-diamineMFCD000418962-BenzylaminoethylamineN-Benzyl-1,2-ethanediamine

データベース識別子

CAS: 4152-09-4
PubChem CID: 77801
DTXSID: DTXSID9063322
UNII: 6SY1AQX8QS
EC Number: 223-984-5
Nikkaji: J37.740F

物性

構造計算による物性

XLogP: 0.5
極性表面積: 38.1 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 87.6

物理化学的性質

沸点: 162 °C/20 · 162 °C/20 mmHg (lit.)
比重(密度): 1 g/mL · 1 g/mL at 25 °C (lit.)
屈折率: 1.54 · 1.5400
闪点: 95 °C · 95°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): 9.27 · 9.27±0.10(Predicted)
色: Colorless to Light yellow
水溶解度: 無視できる
BRN: 907505 · 907505
InChI: InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
InChIKey: ACYBVNYNIZTUIL-UHFFFAOYSA-N
SMILES: C(NCC1=CC=CC=C1)CN
CAS データベース: 4152 · 4152-09-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,2-Ethanediamine, n-(phenylmethyl)-(4152-09-4)
EPAの化学物質情報: 1 · 1,2-Ethanediamine, N-(phenylmethyl)- (4152-09-4)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (60.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 176 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 27-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29958

N-benzylethylenediamine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (60.8%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 2735
hs_code: 29335990
risk_code: 34
化審法: (3)-312, (9)-1312
消防法: 危-4-3-III
hazard_code: C
safety_code: 23-26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing Information1,2-Ethanediamine, N1-(phenylmethyl)-: ACTIVE

応用分野 · 2 件

使用N-Benzylethylenediamine may be used for the synthesis of N-benzyl-N,N′,N′-tris(tert-butyloxycarbonylmethyl)ethylenediamine and 3-benzyl-2-(phenyl-2-sulfonate)-2-imidazoline tetraheptylammonium salt.

一般的な説明N-Benzylethylenediamine participates in the one-pot synthesis of N,N,N′-trisubstituted guanidines. It undergoes condensation with dibenzoylmethane (1,3-diphenyl-1,3-propanedione) in stoichiometric ratio 1:1 to afford the corresponding Schiff monobase.