Benzathine (HCID 8793)

概要

Benzathine is a diamine. It is a conjugate base of a benzathine(1+).

名称と識別子

優先名称: Benzathine
IUPAC: N,N'-dibenzylethane-1,2-diamine
現地名: N,N'-ジベンジルエチレンジアミン
英語名: N,N'-Bis(phenylmethyl)-1,2-ethanediamine
分子式: C16H20N2
分子量: 240.34

名称と別名

N,N'-Dibenzylethylenediamine140-28-3BenzathineDBEDBenzatinN,N'-dibenzylethane-1,2-diamine1,2-Bis(benzylamino)ethaneN,N'-Dibenzyl-1,2-ethylenediamineC659VZ7P7TNSC-5632NSC-62936DTXSID4048359

名称をさらに表示

N,N'-ジベンジルエチレンジアミン1,4-ジベンジル-1,4-ジアザブタンN,N'-ジベンジルエタン-1,2-ジアミン1,2-ビス(ベンジルアミノ)エタンN,N'-エチレンビス(ベンジルアミン)ベンザチンN,N'-ジベンジル-1,2-エタンジアミンN,N'-ビス(フェニルメチル)-1,2-エタンジアミンN,N'-ジベンジルエチレンジアミン, 97%N,N′-ジベンジルエチレンジアミンN,N′-ビス(フェニルメチル)-1,2-エタンジアミンN,N′-ジベンジル-1,2-エタンジアミンN,N′-エチレンビス(ベンジルアミン)ベンジル[2-(ベンジルアミノ)エチル]アミンN,N′-ジベンジルエタン-1,2-ジアミンNsc5632usafdo-53N,N'-DibenzyL

CHEBI:51344RefChem:117182DTXCID9028334205-408-4N1,N2-Dibenzylethane-1,2-diamineN,N'-Dibenzyl-ethane-1,2-diamine1,2-Ethanediamine, N,N'-bis(phenylmethyl)-USAF DO-53

データベース識別子

CAS: 140-28-3
PubChem CID: 8793
DTXSID: DTXSID4048359
ChEMBL: CHEMBL193646
ChEBI: CHEBI:51344
UNII: C659VZ7P7T
EC Number: 205-408-4
Nikkaji: J5.652I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 24.1 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: 7
重原子数: 18
形式電荷: 0
複雑度: 171

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionLiquid; mp = 26 deg C; [Merck Index] Colorless liquid; mp = 23-25 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 23 · 23-25°C
沸点: 195 °C4 · 195 °C4 mm Hg(lit.)
比重(密度): 1.02 g/mL · 1.02 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.565(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）、水（微量）
外見: 個体
酸解離定数(Pka): 9.15 · 9.15±0.19(Predicted)
比重: 1.025 · 1.025
色: ホワイトからオフホワイト
水溶解度: 水にわずかに溶ける。
凝固点: 21 to · 21.0 to 25.0 ℃
Merck: 14 · 14,1064
BRN: 786668 · 786668
InChI: 1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKey: JUHORIMYRDESRB-UHFFFAOYSA-N
SMILES: C(CNCc1ccccc1)NCc2ccccc2
CAS データベース: 140 · 140-28-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,2-Ethanediamine, N,N'-bis(phenylmethyl)-(140-28-3)
EPAの化学物質情報: 1 · 1,2-Ethanediamine, N,N'-bis(phenylmethyl)- (140-28-3)

化学的性質

化学的特性light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (68.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 151 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryCauses convulsions in oral lethal-dose studies of mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 3 (68.9%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: KV3325000
ridadr: 2927
毒性: LD50 orl-mus: 388 mg/kg CNCRA6 52,579,68
hs_code: 29215990
risk_code: 22-36/37/38
化審法: (9)-739
hazard_code: Xn
safety_code: 26
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

UsesUsed to make repository form of penicillins G and V; [Merck Index]

General Manufacturing Information1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-: ACTIVE

応用分野

用途有機合成原料。

使用N,N'-Dibenzylethylenediamine is an intermediate of cephalosporin and penicillin.

調製方法 · 1 件

純化方法Dissolve DBED in acid, extract with toluene, basify, extract it with Et2O, dry over solid KOH, evaporate and fractionate it in vacuo. The diacetate crystallises from H2O by addition of EtOH and has m 111o (solubility in H2O is ~25%). The dihydrochloride has m 306-308o (from H2O) and the dipicrate has m 212o(dec) (from H2O). [Frost et al., J Am Chem Soc 71 3842 1949, Beilstein 12 H 1067, 12 III 2304.]