アミノマロン酸ジメチル塩酸塩

Dimethyl aminomalonate hydrochloride

HCID 437601CAS 16115-80-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C(N)C(=O)OC
InChIKey: MHDFJESNGMDHQD-UHFFFAOYSA-N
分子式: C5H9NO4
平均分子量: 147.13 g/mol

名称と識別子

優先名称: Dimethyl aminomalonate hydrochloride
IUPAC: dimethyl 2-aminopropanedioate
現地名: アミノマロン酸ジメチル塩酸塩
英語名: Dimethyl aminomalonate hydrochloride
分子式: C5H10ClNO4
分子量: 183.59

名称と別名

Dimethyl aminomalonate HClEINECS 240-284-5NSC 522525RefChem:338663240-284-516115-80-3Dimethyl aminomalonate hydrochloridedimethyl 2-aminomalonate53704-09-9dimethyl 2-aminopropanedioateDimethyl AminomalonateMFCD00829425

名称をさらに表示

アミノマロン酸ジメチル塩酸塩アミノマロン酸ジメチル塩酸塩アミノプロパン二酸ジメチル・塩酸塩2-AminomalonicaciddimethylesterHClDiMethyl 2-aMinoMalonate hydrochlorideDiMethyl aMinoMalonate hydrochloride 97%DIMETHYL AMINOMALONATE HYDROCHLORIDE, 97 %aminomalonic acid dimethyl ester hydrochlorideDimethyl 2-aminopropane-1,3-dioate hydrochloridePropanedioic acid, 2-amino-, 1,3-dimethyl ester, hydrochloride (1:1)

DIMETHYL 2-AMINOMALONATE, TECHDimethyl 2-aminomalonate (H-DL-Gly(CO2Me)-OMe)2-Aminomalonic acid dimethyl ester hydrochlorideSCHEMBL279148SCHEMBL7325444MHDFJESNGMDHQD-UHFFFAOYSA-Ndimethyl 2-aminopropane-1,3-dioateSBB054110

データベース識別子

CAS: 16115-80-3
PubChem CID: 437601
EC Number: 240-284-5
Nikkaji: J281.607E

物性

構造計算による物性

XLogP: -0.7
極性表面積: 78.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 160 °C · 160 °C (dec.)(lit.)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 25 mg/mL · 水：可溶25mg/mL 無色透明～微黄色
外見: 結晶または結晶性粉末
色: ライトイエロー
水溶解度: 25 mg/mL, · water: soluble 25mg/mL, clear, colorless to faintly yellow
BRN: 3696467 · 3696467
InChI: 1S/C5H9NO4.ClH/c1-9-4(7)3(6)5(8)10-2;/h3H,6H2,1-2H3;1H
InChIKey: QWNDKNJSEWOEDM-UHFFFAOYSA-N
SMILES: Cl[H].COC(=O)C(N)C(=O)OC
CAS データベース: 16115 · 16115-80-3

化学的性質

化学的特性light yellow crystals or crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Dimethyl aminomalonate hydrochloride (aminomalonic acid dimethyl ester hydrochloride) may be used in synthesis of methyl 3-phenyl-5-hydantoincarboxylate and Boc-Leu-Ama(OMe)2(Boc= tert-butyloxycarbonyl, Leu= leucine, Ama= aminomalonic acid). It may be used as starting reagent in the synthesis of the following:(R,S)-2-phenethylcysteine hydrochloridedimethyl 2,2,2-polynitroalkylnitroaminonitromalonatespirotryprostatin B

一般的な説明Dimethyl aminomalonate hydrochloride is a hydrochloride salt of a dialkyl aminomalonate.