CAS 13433-00-6 Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1) (HCID 3084143)

基本情報

CAS: 13433-00-6
標準SMILES: CCOC(=O)C(N)C(=O)OCC.Cl
InChIKey: GLFVNTDRBTZJIY-UHFFFAOYSA-N
分子式: C7H14ClNO4
平均分子量: 211.64 g/mol
単同位体質量: 211.06113561

名称と識別子

優先名称: Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1)
IUPAC: diethyl 2-aminopropanedioate;hydrochloride
現地名: アミノマロン酸ジエチル塩酸塩
英語名: Diethyl aminomalonate hydrochloride
分子式: C7H14ClNO4
分子量: 211.64

名称と別名

13433-00-6Diethyl aminomalonate hydrochlorideNSC-76074ZA9QXB54G5DTXSID50158646Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1)RefChem:587193DTXCID0081137236-556-8Diethyl 2-aminomalonate hydrochlorideAminomalonic acid diethyl ester hydrochlorideMFCD00012510

名称をさらに表示

アミノマロン酸ジエチル塩酸塩アミノマロン酸ジエチル·塩酸塩2-アミノプロパン二酸ジエチル·塩酸塩アミノマロン酸ジエチル塩酸塩ジエチル＝アミノマロナート＝モノヒドロクロリド2-アミノマロン酸ジエチル塩酸塩ジエチルアミノマロン酸塩酸塩アミノマロン酸ジエチル塩酸塩アミノマロン酸ジエチル・塩酸塩2-アミノプロパン二酸ジエチル・塩酸塩Diethyl 2-aminomalonateAminomalonamidaminomalonate hydrochloridediethyl 2-aminopropanedioateAminomaLonate HydrochLDiethyl aminomalonatAmoxapine Impurity 6

1,3-diethyl 2-aminopropanedioate hydrochloridediethyl 2-aminopropanedioate;hydrochloridediethyl aminopropanedioate hydrochloridediethyl 2-aminomalonate hclDiethyl aminomalonate HCldiethyl 2-aminopropane-1,3-dioate, chloridePropanedioic acid, amino-, diethyl ester, hydrochloride2-Aminopropanedioic Acid 1,3-Diethyl Ester Hydrochloride; Aminopropanedioic Acid Diethyl Ester Hydrochloride; 2-Aminomalonic Acid Diethyl Ester Hydrochloride; Aminomalonic Acid Diethyl Ester Hydrochloride; Diethyl Aminomalonate Hydrochloride; Diethyl Aminopropanedioate Hydrochloride

データベース識別子

CAS: 13433-00-6
PubChem CID: 3084143
DTXSID: DTXSID50158646
UNII: ZA9QXB54G5
EC Number: 236-556-8

物性

構造計算による物性

極性表面積: 78.6 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 165 · 165-170 °C (dec.)(lit.)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム、DMSO、水
外見: 結晶性粉末
色: 白色～やや黄色
水溶解度: 溶ける
BRN: 3568037 · 3568037
InChI: InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H
InChIKey: GLFVNTDRBTZJIY-UHFFFAOYSA-N
SMILES: C(N)(C(=O)OCC)C(=O)OCC.Cl
CAS データベース: 13433 · 13433-00-6(CAS DataBase Reference)

化学的性質

化学的特性white to slightly yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 9.4% (5 of 53) of reports.

Warning

H315 (90.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 8 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: 20-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19518

Propanedioic acid, amino-, diethyl ester, hydrochloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (90.6%)

安全データ

wgk: 3
hs_code: 29224995
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Diethyl aminomalonate hydrochloride is used as a pharmaceutical intermediate. Diethyl aminomalonate with formaldehyde generates an azomethine ylide which can undergo cycloadditions with 1,2-dipolarophiles to form pyrrolidines.