Glycoluril
기본 정보
- CAS
496-46-8- 표준 SMILES
O=C1NC2NC(=O)NC2N1- InChIKey
VPVSTMAPERLKKM-UHFFFAOYSA-N- 분자식
- C4H6N4O2
- 평균 분자량
- 142.12 g/mol
- 단동위원소 질량
- 142.04907545
개요
Glycoluril is an azabicycloalkane and a member of ureas.
이름 및 식별자
- 우선 이름
- Glycoluril
- IUPAC
- 1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dione
- 영어명
- Glycoluril
- 분자식
- C4H6N4O2
- 분자량
- 142.12
이름 및 동의어
Glycoluril496-46-8tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dioneAcetylenediureineAcetylene carbamide1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dioneDTXSID6031380Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-CHEBI:42946Imidazo(4,5-d)imidazole-2,5(1H,3H)-dione, tetrahydro-Tetrahydroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione(3as,6as)-octahydroimidazo(4,5-d)imidazolidine-2,5-dione
이름 더 보기
5(1HNSC 2765GlycourilGlycolueilGansu urea
1,3,3a,4,6,6a-hexahydroimidazo(4,5-d)imidazole-2,5-dioneRefChem:143920DTXCID4011380AcetyleneureaGlyoxaldiureineAcetylenediureaGlyoxalbiuretGlyoxaldiurene
데이터베이스 식별자
- CAS
496-46-8- PubChem CID
- 62347
- DTXSID
DTXSID6031380- ChEMBL
CHEMBL3182837- ChEBI
CHEBI:42946- UNII
- U9H2W4OS13
- EC Number
- 207-821-5
- Nikkaji
- J1.042.644H、J2.599B
물성
구조 계산 물성
- XLogP
- -1.6
- 극성 표면적
- 82.3 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 165
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
DrugsPharmaceuticals -> Listed in ZINC15
Physical Description
Other Solid; Liquid
Solid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 300 °C · >300 °C (lit.)
- 끓는 점
- 259.66 °C · 259.66°C (rough estimate)
- 밀도
- 1.4926 · 1.4926 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.85 · 1.8500 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 15 g/L · 15g/L
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 12.91 · 12.91±0.20(Predicted)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 1.8 g/L · 1.8g/L at 20℃
- Merck
- 14 · 14,93
- BRN
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.9% (7 of 47) of reports.
Warning
H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Perhydroimidazo[4,5-d]imidazole-2,5-dione (EC: 207-821-5)
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; Harmful by ingestion; [Sigma-Aldrich MSDS] See Urea.
Hazard Classes and CategoriesAcute Tox. 4 (85.1%)
안전 및 보호
Protective Action Criteria (PAC)
30 [mg/m3]
화학 및 산업
용도 및 제조
Uses
Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Glycoluril can be used to make Cucurbiturils. They have been used by chemists for various applications, including drug delivery, asymmetric synthesis, molecular switching, and dye tuning.
U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesOther
General Manufacturing Information
Plastics Material and Resin Manufacturing
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-: ACTIVE
응용 분야
용도For derivatives glycoluril, glycoluril resins
상·하류 제품 정보
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하류 제품
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