디에틸 아미노말로네이트 하이드로클로라이드

Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1)

HCID 3084143

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 13433-00-6
표준 SMILES: CCOC(=O)C(N)C(=O)OCC.Cl
InChIKey: GLFVNTDRBTZJIY-UHFFFAOYSA-N
분자식: C7H14ClNO4
평균 분자량: 211.64 g/mol
단동위원소 질량: 211.06113561

이름 및 식별자

우선 이름: Propanedioic acid, 2-amino-, 1,3-diethyl ester, hydrochloride (1:1)
IUPAC: diethyl 2-aminopropanedioate;hydrochloride
현지명: 디에틸 아미노말로네이트 하이드로클로라이드
영어명: Diethyl aminomalonate hydrochloride
분자식: C7H14ClNO4
분자량: 211.64

이름 및 동의어

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

이름 더 보기

디에틸아미노말로네이트하이드로클로라이드다이에틸 아미노말로네이트 하이드로클로라이드Diethyl 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

데이터베이스 식별자

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

물성

구조 계산 물성

극성 표면적: 78.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 13
형식 전하: 0
복잡도: 151

물리화학적 성질

녹는점: 165 · 165-170 °C (dec.)(lit.)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름, DMSO, 물에 용해됨
물리적 상태: 결정성 분말
색상: 흰색에서 약간 노란색
수용성: 녹는
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

화학적 성질

white to slightly yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
HS 번호: 29224995
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Diethyl 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.