CAS 874-14-6 1,3-Dimethyluracil (HCID 70122)

개요

1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It is functionally related to a uracil.

이름 및 식별자

우선 이름: 1,3-Dimethyluracil
IUPAC: 1,3-dimethylpyrimidine-2,4-dione
현지명: 1,3-디메틸우라실
영어명: 1,3-Dimethyluracil
분자식: C6H8N2O2
분자량: 140.14

이름 및 동의어

1,3-Dimethyluracil874-14-6N1,N3-DimethyluracilN,N'-Dimethyluracil1,3-dimethylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-Uracil, 1,3-dimethyl-1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dioneCHEBI:74763BN3V9WZ8FNNSC-401858DTXSID0061244

이름 더 보기

1,3-다이메틸우라실1,3-디메틸우라실1,3-DIMETHYL-1H-PYRIMIDINE-2,4-DIONEAKOS BBS-00004678TIMTEC-BB SBB0041641,3-Dimethyluracil >

RefChem:72747DTXCID7048584212-856-41,3-dimethylpyrimidine-2,4(1H,3H)-dioneMFCD000380652,4-Dihydroxy-1,3-dimethylpyrimidine1,3-Dimethyl-2,4(1H,3H)-pyrimidinedioneCHEMBL11470

데이터베이스 식별자

CAS: 874-14-6
PubChem CID: 70122
DTXSID: DTXSID0061244
ChEMBL: CHEMBL11470
ChEBI: CHEBI:74763
UNII: BN3V9WZ8FN
EC Number: 212-856-4
Nikkaji: J146.298I

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 40.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 210

실험 및 물리화학적 성질

SpringerMaterials PropertiesFusion temperature

LogP · 2건

-0.54

Melting Point120 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 119 · 119-122 °C (lit.)
끓는 점: 256.63 °C · 256.63°C (rough estimate)
밀도: 1.285 · 1.2850 (rough estimate)
굴절률: 1.501 · 1.5010 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): -2.04 · -2.04±0.20(Predicted)
색상: 흰색에서 거의 흰색
수용성: 거의 투명함
BRN: 124074 · 124074
InChI: InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=CC(=O)N1C
NIST: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-(874-14-6)
EPA: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- (874-14-6)

화학적 성질

white to light yellow needles

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29512

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29335990
risk_code: 36-36/37/38
hazard_code: Xi
safety_code: 22-24/25-39-26-36/37
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-: INACTIVE

응용 분야 · 2건

용도1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives. It may be used in the preparation of 2,6-dihydroxynicotinamide.

일반 설명1,3-Dimethyluracil is a pyrimidine derivative. Stability of the C6-centered carbanions derived from 1,3-dimethyluracil has been investigated in the gas phase and in DMSO and water solutions. The excited state structural dynamics of 1,3-dimethyluracil (DMU) in water and acetonitrile has been studied by resonance Raman spectroscopy. Crystal structure of 1,3-dimethyluracil has been reported. Ultraviolet irradiation of aqueous 1,3-dimethyluracil results in hydration of the 5:6 double bond of the uracil ring to form 1,3-dimethyl-6-oxy-hydrouracil.