グリコールウリル
Glycoluril
基本情報
- CAS
496-46-8- 標準SMILES
O=C1NC2NC(=O)NC2N1- InChIKey
VPVSTMAPERLKKM-UHFFFAOYSA-N- 分子式
- C4H6N4O2
- 平均分子量
- 142.12 g/mol
- 単同位体質量
- 142.04907545
概要
Glycoluril is an azabicycloalkane and a member of ureas.
名称と識別子
- 優先名称
- Glycoluril
- IUPAC
- 1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dione
- 現地名
- グリコールウリル
- 英語名
- Glycoluril
- 分子式
- C4H6N4O2
- 分子量
- 142.12
名称と別名
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
名称をさらに表示
グリコールウリル3a,4,5,6,6a-ペンタヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,3H)-ジオン4,5-ウレイレンイミダゾリジン-2-オン3,3a,6,6a-テトラヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,4H)-ジオンアセチレン尿素アセチレンジウレインテトラヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,3H)-ジオンオクタヒドロイミダゾ[4,5-d]イミダゾール-2,5-ジオングリオキサルジウレイングリコルリル3a,4,6,6a-テトラヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,3H)-ジオン5(1HNSC 2765GlycourilGlycolueilGansu urea
1,3,3a,4,6,6a-hexahydroimidazo(4,5-d)imidazole-2,5-dioneRefChem:143920DTXCID4011380AcetyleneureaGlyoxaldiureineAcetylenediureaGlyoxalbiuretGlyoxaldiurene
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- -1.6
- 極性表面積
- 82.3 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 165
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
DrugsPharmaceuticals -> Listed in ZINC15
Physical Description
Other Solid; Liquid
Solid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 300 °C · >300 °C (lit.)
- 沸点
- 259.66 °C · 259.66°C (rough estimate)
- 比重(密度)
- 1.4926 · 1.4926 (rough estimate)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- 1.85 · 1.8500 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 15 g/リットル · 15g/リットル
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 12.91 · 12.91±0.20(Predicted)
- 色
- White to Almost white
- 水溶解度
- 1.8 g/L · 1.8g/L at 20℃
- Merck
- 14 · 14,93
- BRN
- 128826 · 128826
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
安全と保護具
Protective Action Criteria (PAC)
30 [mg/m3]
化学と産業
用途と製造
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
応用分野
使用For derivatives glycoluril, glycoluril resins
上流・下流製品情報
上流原料
下流製品
関連反応
5 件
化合物ノート
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