マロンアミド

Malonamide

HCID 7911CAS 108-13-4

基本情報

標準SMILES: NC(=O)CC(N)=O
InChIKey: WRIRWRKPLXCTFD-UHFFFAOYSA-N
分子式: C3H6N2O2
平均分子量: 102.09 g/mol
単同位体質量: 102.04292743

概要

Malonamide is a dicarboxylic acid diamide that is malonic acid in which both carboxy groups have been replaced by carbamoyl groups. It is functionally related to a malonic acid.

名称と識別子

優先名称: Malonamide
IUPAC: propanediamide
現地名: マロンアミド
英語名: Malonamide
分子式: C3H6N2O2
分子量: 102.09

名称と別名

MALONAMIDEPropanediamide108-13-4MalonodiamideMalondiamideMalonyldiamideMalonic acid diamideCarboxamidoacetamideMalonic diamideQVQ8CNG255NSC-2134DTXSID1040116

名称をさらに表示

マロンアミド3-アミノ-3-オキソプロパンアミドマロンジアミドマロン酸ジアミドマロンアミド, 98%マロンアミド(マロン酸アミド)NSC 2134Malonamide>AURORA KA-4099malonicdiamideMalonamide 98%

CHEBI:48537RefChem:155440DTXCID9020116203-553-8MFCD00008034MalonamidMalonamide, 97%Milrinone Impurity L

データベース識別子

CAS: 108-13-4
PubChem CID: 7911
DTXSID: DTXSID1040116
ChEBI: CHEBI:48537
UNII: QVQ8CNG255
EC Number: 203-553-8
Nikkaji: J2.415E

物性

構造計算による物性

XLogP: -1.8
極性表面積: 86.2 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: 2
重原子数: 7
形式電荷: 0
複雑度: 87.1

実験および物理化学的性質

Chemical ClassesOther Classes -> Amides, Other

SpringerMaterials PropertiesCrystal structure

Physical DescriptionWhite crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 172 · 172-175 °C (lit.)
沸点: 191.38 °C · 191.38°C (rough estimate)
比重(密度): 1.3516 · 1.3516 (rough estimate)
屈折率: 1.511 · 1.5110 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: HClに可溶。
酸解離定数(Pka): 7 · 7.00±0.70(Predicted)
外見: powder to crystal
色: White to Almost white
水溶解度: 180 g/L · 180g/L(20℃)
BRN: 1751401 · 1751401
InChI: InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
InChIKey: WRIRWRKPLXCTFD-UHFFFAOYSA-N
SMILES: C(N)(=O)CC(N)=O
CAS データベース: 108 · 108-13-4(CAS DataBase Reference)
NISTの化学物質情報: Propanediamide(108-13-4)
EPAの化学物質情報: Propanediamide (108-13-4)

化学的性質

化学的特性White 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Propanediamide

Propanediamide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See n-Butylamide and Succinamide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: ON9125000
hs_code: 29241900
化審法: (2)-915
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPropanediamide: ACTIVE

応用分野 · 4 件

用途有機合成原料。

説明Malonamide is a dicarboxylic acid diamide that is malonic acid in which both carboxy groups have been replaced by carbamoyl groups. It is functionally related to a malonic acid.

使用Malonamide is used in the synthesis of malonamic acid, malonamate and malonamide derivative of some heterocyclic compounds with antiinflammatory activity.

一般的な説明The malonamide derivatives are obtained by the one-pot, five-component condensation reaction of isocyanide, Meldrum′s acid, arylidene malononitrile, and two amine molecules in CH2Cl2.