N,N'-二苄基乙二胺二醋酸

1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)

HCID 31228CAS 122-75-8

子结构检索查找相似结构

基本信息

标准SMILES: CC(=O)O.CC(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChIKey: MTRNNCLQPVCDLF-UHFFFAOYSA-N
分子式: C16H20N2.2C2H4O2
平均分子量: 360.4 g/mol
单同位素质量: 360.20490738

名称与标识

首选名称: 1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)
IUPAC: acetic acid;N,N'-dibenzylethane-1,2-diamine
中文名: N,N'-二苄基乙二胺二醋酸
英文名: N,N'-Dibenzyl ethylenediamine diacetate
分子式: C20H28N2O4
分子量: 360.45

名称与别名

122-75-8N,N'-Dibenzylethylenediamine diacetateBenzathine diacetate1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)X18B8X2C22DTXSID40883314NSC-33274RefChem:411930DTXCID901022852204-572-4N1,N2-Dibenzylethane-1,2-diamine diacetate

展开更多名称

苄星青霉素杂质F苄星青霉素杂质1N'-二苄基乙二胺二醋酸N,N'-二苄基乙二胺二乙酸N,N'-二苄基乙二胺二醋酸N,N'-二苄基乙二胺醋酸盐N,N'-二苄基乙二胺二乙酯N,N'-二苄基乙二胺二乙酸酯N,N'-二苄基乙二胺二醋酸盐N,N'-二苄基乙二胺二乙酸盐N,N-DIBENZYLETHYLENEDIAMINE DIACETATEDBED-ACETATEdbeddiacetateBenzylpenicillin Impurity 221-butyl-3-pyrrolidinecarboxylateN,N-DibenzylethyleneDiamineAcetate1,2-DI(BENZYLAMINE)ETHANE DIACETATEN,N'-Dibenzylethylenediamine DiacetN'-DibenzylethylenediaMine diacetaten,n’-dibenzyl-ethylenediamindiacetate

N,N'-Dibenzyl ethylenediamine diacetateDBED diacetateMFCD00040588C20H28N2O4N,N'-Dibenzylethylenediamine Diacetate Salt1,2-Di(benzylamino)ethane diacetateacetic acid;N,N'-dibenzylethane-1,2-diamineNSC-81591

数据库标识

CAS: 122-75-8
PubChem CID: 31228
DTXSID: DTXSID40883314
UNII: X18B8X2C22
EC Number: 204-572-4

性质

结构计算性质

极性表面积: 98.7 Å²
氢键供体: 4
氢键受体: 6
可旋转键: 7
重原子: 26
形式电荷: 0
复杂度: 202

物理化学性质

熔点: 117 · 117-118°C
堆积密度: 280 kg/m3 · 280kg/m3
储存条件: 30 °C · Store below +30°C.
水溶解性: Soluble in water
溶解度: Chloroform (Slightly), Ethyl Acetate (Slightly), Water (Slightly)
形态: powder to crystal
颜色: White to Almost white
PH值: 5 · 5-6 (50g/l, H2O, 20°C)
Merck: 14 · 14,1064
BRN: 3781362 · 3781362
InChI: InChI=1S/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)
InChIKey: MTRNNCLQPVCDLF-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)CNCCNCC1=CC=CC=C1.C(=O)(O)C.C(=O)(O)C
CAS 数据库: 122 · 122-75-8(CAS DataBase Reference)
EPA化学物质信息: N,N'-Dibenzyl ethylenediamine diacetate (122-75-8)

化学性质

N,N'-二苄基乙二胺二醋酸缩写DBED，白色针状结晶或粉末状，溶于水和乙醇，微溶于苯、丙酮和乙酸乙酯。

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 2 notifications to the ECHA C&L Inventory.

危害信息

Regulatory Information · 3 条

Chemical: 1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate

Status: Active Update: 29-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12715

1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全数据

wgk: WGK 3 highly water endangering
tsca: TSCA listed
RTECS号: KV3400000
存储类别: 11 - Combustible Solids
安全说明: 36/37
海关编码: 2921 59 90
危险类别码: 22-43

化学与工业

用途与制造

General Manufacturing Information1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2): INACTIVE

应用领域

应用N,N'-二苄基乙二胺二醋酸（DBED）可用作重要的化学试剂、化工中间体、材料中间体。

用途用作药物苄星青霉素的中间体

制备方法 · 1 条

生产方法S3. 将步骤S2中得到的化合物C与甲苯的混合有机相转移至三颈烧瓶中，通过蒸馏去除馏分。待混合物冷却至30℃后，将其溶解于200g乙酸乙酯中，加热至60℃。随后，缓慢滴加20g浓度为98%的冰醋酸。滴加完毕后，维持反应条件1.0小时。反应完成后，缓慢冷却混合物，通过过滤收集49.5g湿产物（即含有N,N'-二苄基乙二胺二醋酸盐的水合物）。将湿产物于45℃下干燥，最终得到49.0gN,N'-二苄基乙二胺二醋酸盐（即化合物D）。参考文献：[1] Patent: CN108558676, 2018, A. Location in patent: Page/Page column 8-10

上下游产品信息

上游原料

乙二胺苯甲醛醋酸 N,N-二苄基乙二胺

试剂价格

L17974 · 100g: N,N'-二苄基乙二胺二乙酯, 99%N,N'-Dibenzylethylenediamine diacetate, 99% — 469元
D0280 · 25G: N,N'-二苄基乙二胺二乙酸酯N,N'-Dibenzylethylenediamine Diacetate — 30元