1-메틸히단토인

1-Methylhydantoin

HCID 69217CAS 616-04-6

기본 정보

표준 SMILES: CN1CC(=O)NC1=O
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
분자식: C4H6N2O2
평균 분자량: 114.1 g/mol
단동위원소 질량: 114.04292743

개요

N-methylhydantoin is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It is functionally related to a hydantoin.

이름 및 식별자

우선 이름: 1-Methylhydantoin
IUPAC: 1-methylimidazolidine-2,4-dione
현지명: 1-메틸히단토인
영어명: 1-Methylhydantoin
분자식: C4H6N2O2
분자량: 114.1

이름 및 동의어

1-Methylhydantoin616-04-61-methylimidazolidine-2,4-dioneN-MethylhydantoinDioxy-creatinineHydantoin, 1-methyl-N-Methylimidazolidine-2,4-dione2,4-Imidazolidinedione, 1-methyl-1-Methyldiazolidine-2,4-dioneNSC-80560DTXSID902105950546H9UR1R

이름 더 보기

1-메틸히단토인NSC 805609-Diaza-11-Methylhydantoine1-Methylhydantoin>

CHEBI:16354RefChem:76393DTXCID20133086210-460-61-methyl-hydantoinmethylhydantoinMFCD00003187methylhydantoine

데이터베이스 식별자

CAS: 616-04-6
PubChem CID: 69217
DTXSID: DTXSID90210595
ChEMBL: CHEMBL4758352
ChEBI: CHEBI:16354
UNII: 0546H9UR1R
EC Number: 210-460-6
Nikkaji: J100.995H

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 49.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 143

실험 및 물리화학적 성질

LogP-1.148

Physical DescriptionSolid

물리화학적 성질

녹는점: 156 · 156-157 °C(lit.)
끓는 점: 213.59 °C · 213.59°C (rough estimate)
밀도: 1.284 · 1.284
굴절률: 1.4487 · 1.4487 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 8.94 · 8.94±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 메탄올에 용해됩니다. (거의 투명함). 물에 불용성.
InChI: 1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
SMILES: CN1CC(=O)NC1=O

화학적 성질

WHITE FINE 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)

Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29332100
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for organocatalytic tandem three component reactions of aldehyde, alkyl vinyl ketone, and amideReactant for synthesis of:Selective angiotensin II AT2 receptor agonists with reduced CYP 450 inhibitionAllosteric glucokinase activatorsHydantoin derivatives with antiproliferative activityThiohydantoinsP2X7 receptor antagonists