말론아마이드

Malonamide

HCID 7911CAS 108-13-4

기본 정보

표준 SMILES: NC(=O)CC(N)=O
InChIKey: WRIRWRKPLXCTFD-UHFFFAOYSA-N
분자식: C3H6N2O2
평균 분자량: 102.09 g/mol
단동위원소 질량: 102.04292743

개요

Malonamide is a dicarboxylic acid diamide that is malonic acid in which both carboxy groups have been replaced by carbamoyl groups.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

이름 및 식별자

우선 이름: Malonamide
IUPAC: propanediamide
현지명: 말론아마이드
영어명: Malonamide
분자식: C3H6N2O2
분자량: 102.09

이름 및 동의어

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

이름 더 보기

말론아마이드말론아미드NSC 2134Malonamide>AURORA KA-4099malonicdiamideMalonamide 98%

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -1.8
극성 표면적: 86.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 87.1

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Amides, Other

SpringerMaterials PropertiesCrystal structure

Physical DescriptionWhite crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 172 · 172-175 °C (lit.)
끓는 점: 191.38 °C · 191.38°C (rough estimate)
밀도: 1.3516 · 1.3516 (rough estimate)
굴절률: 1.511 · 1.5110 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: HCl에 용해됩니다.
산도 계수 (pKa): 7 · 7.00±0.70(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 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
NIST: Propanediamide(108-13-4)
EPA: Propanediamide (108-13-4)

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: ON9125000
HS 번호: 29241900
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanediamide: ACTIVE

응용 분야 · 3건

개요Malonamide 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.

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

일반 설명The 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.