基本情報
- CAS
870-50-8- 標準SMILES
CC(C)(C)OC(=O)/N=N/C(=O)OC(C)(C)C- InChIKey
QKSQWQOAUQFORH-VAWYXSNFSA-N- 分子式
- C10H18N2O4
- 平均分子量
- 230.26 g/mol
名称と識別子
- 優先名称
- Di-tert-butyl diazene-1,2-dicarboxylate
- IUPAC
- tert-butyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
- 現地名
- ジアゼンジカルボン酸ジ-tert-ブチル
- 英語名
- Di-tert-Butyl azodicarboxylate
- 分子式
- C10H18N2O4
- 分子量
- 230.26
名称と別名
名称をさらに表示
データベース識別子
- CAS
870-50-8- PubChem CID
- 6034084
- Nikkaji
- J195.144K、J2.463.995I
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 77.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 267
物理化学的性質
- 融点
- 89 · 89-92 °C(lit.)
- 沸点
- 287.1 · 287.1±9.0 °C(Predicted)
- 比重(密度)
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(少量)、メタノール(少量)
- 外見
- 結晶または結晶性粉末
- 色
- 黄色
- 水溶解度
- 不溶性
- BRN
- 1911434 · 1911434
- InChI
- InChI=1S/C10H18N2O4/c1-9(2,3)15-7(13)11-12-8(14)16-10(4,5)6/h1-6H3
- InChIKey
- QKSQWQOAUQFORH-VAWYXSNFSA-N
- SMILES
- N(C(OC(C)(C)C)=O)=NC(OC(C)(C)C)=O
- CAS データベース
- 870 · 870-50-8(CAS DataBase Reference)
化学的性質
化学的特性yellow crystals or crystalline powder
安全と法規制
安全データ
- wgk
- 3
- ridadr
- 1325
- PRTR法
- 第一種指定化学物質
- hs_code
- 29270000
- risk_code
- 36/37/38-11
- 安衛法
- 有機則 第二種有機溶剤等
- 消防法
- 危-4-1-II
- hazard_code
- Xi,F
- hazard_note
- Irritant
- safety_code
- 26-36-37/39-16
- hazard_class
- 3
- packing_group
- II
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用Di-tert-butyl azodicarboxylate is a reagent used in the preparation of acyl hydrazinedicarboxylates. It is also used in the electrophilic amination of beta-keto esters catalyzed by an axially chiral guanidine. It serves as a precursor in an enantioselective synthesis of 3,6-dihyropyridazines employing organocatalysts such as L-proline or (S)-2-pyrrolidinyl tetrazole. It is also utilized in the asymmetric Friedel-Crafts amination through a chiral organocatalyst. Further, it acts as a reactant for preparation of hexapeptide key fragments through stereo selective selenocyclization/oxidative deselenylation reactions. In addition to this, it is employed as a starting material in the synthesis of pyrroloisoquinoline template through stereoselective N-acyliminium-mediated cyclization and enolate amination for preparation of peptidomimetic compounds and Barbier-type propargylation reactions.
一般的な説明Di-tert-butyl azodicarboxylate is a an acid labile reagent for Mitsunobu reactions allowing facile isolation of products and for the electrophilic amination and hydrazination of enolates and lithium alkyls.
調製方法
純化方法The tert-butyl ester has the advantage over the ethyl ester (below) in being a solid and more acid labile. It crystallises from ligroin and is best purified by covering the dry solid (22g) with pet ether (b 30-60o, 35-40 mL) heating to boiling and adding ligroin (b 60-90o) until the solid dissolves. On cooling, large lemon yellow crystals of the ester separate (~ 20g), m 90.7-92o. Evaporation of the filtrate gives a further crop of crystals [Carpino & Crowley Org Synth 44 18 1964]. This reagent is useful in the Mitsunobu reaction [Mitsunobu Synthesis 1 1981, Gennari et al. J Am Chem Soc 108 6394 1986, Evans et al. J Am Chem Soc 108 6394 1986, Hughes Org React 42 335 1992, Dodge et al. Org Synth 73 110 1996, Hughes Org Prep Proc Int 28 127 1996, Ferguson & Marcelle J Am Chem Soc 128 4576 2006, see also DEAD and DIAD below].
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