基本情報
- 標準SMILES
CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C- InChIKey
QKSQWQOAUQFORH-UHFFFAOYSA-N- 分子式
- C10H18N2O4
- 平均分子量
- 230.26 g/mol
- 単同位体質量
- 230.12665706
名称と識別子
- 優先名称
- Di-tert-butyl azodicarboxylate
- IUPAC
- tert-butyl 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
- 97268
- DTXSID
DTXSID201306310- EC Number
- 212-796-9
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
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 10.7% (6 of 56) of reports.
Warning
H315 (89.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (89.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 6 of 56 reports by companies.;There are 7 notifications provided by 50 of 56 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
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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