二炭酸ジ-tert-ブチル

Di-tert-butyl dicarbonate

HCID 90495CAS 24424-99-5

基本情報

標準SMILES
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIKey
DYHSDKLCOJIUFX-UHFFFAOYSA-N
分子式
C10H18O5
平均分子量
218.25 g/mol
単同位体質量
218.11542368

概要

Tert-butoxycarbonyl anhydride is an acyclic carboxylic anhydride. It is functionally related to a dicarbonic acid.

名称と識別子

優先名称
Di-tert-butyl dicarbonate
IUPAC
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
現地名
二炭酸ジ-tert-ブチル
英語名
Di-tert-butyl dicarbonate
分子式
C10H18O5
分子量
218.25

名称と別名

Di-tert-butyl dicarbonate24424-99-5di-tert-Butyl pyrocarbonateBis(tert-butoxycarbonyl)oxideBOC-anhydrideBoc2ODi-tert-butyldicarbonateDicarbonic acid, bis(1,1-dimethylethyl) esterDi(tert-butyl) carbonateZ10Q236C3GDTXSID4051904Boc2O cpd
名称をさらに表示
二炭酸ジ-tert-ブチルビス(tert-ブチルオキシぎ酸)無水物ビス(tert-ブトキシカルボニル)オキシドピロ炭酸ジ-tert-ブチル2,2'-(オキシビスカルボニルビスオキシ)ビス(2-メチルプロパン)tert-ブチルピロカルボナート2-オキサマロン酸ジ-tert-ブチル二炭酸ジtert-ブチルビス(tert-ブトキシカルボニル)エーテルビス(炭酸tert-ブチル)無水物二炭酸ジ(tert-ブチル)オキシビス(ぎ酸tert-ブチル)オキシビスぎ酸ジ-tert-ブチルビス(tert-ブトキシぎ酸)無水物ジ-t-ブチルジカルボン酸ジブチルカ-ボネ-トジ-t-ブチルジカーボネート二炭酸ジ-T-ブチル二炭酸ジ-tert-ブチル (約30%ジオキサン溶液)二炭酸ジ-tert-ブチル (約30%テトラヒドロフラン溶液)BOC(BOC)2Otert-butyldicarbonateDBDCDi-tert-butyL
Boc(2)O cpdRefChem:132516DTXCID9030466246-240-1BOC anhydridedi-t-Butyl dicarbonatetert-Butoxycarbonyl anhydrideDiboc

データベース識別子

CAS
24424-99-5
PubChem CID
90495
DTXSID
DTXSID4051904
ChEBI
CHEBI:48500
UNII
Z10Q236C3G
EC Number
246-240-1
Nikkaji
J88.260G

物性

構造計算による物性

XLogP
2.7
極性表面積
61.8 Ų
水素結合供与体数
0
水素結合受容体数
5
回転可能結合数
6
重原子数
15

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionWhite solid with a mild odor; mp = 22-24 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点
23 °C · 23 °C (lit.)
沸点
56 · 56-57 °C/0.5 mmHg (lit.)
比重(密度)
0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
蒸気圧
3.85 Pa · 3.85Pa at 25℃
屈折率
20 · n20/D 1.409(lit.)
闪点
99 °F · 99 °F

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.5% (1 of 183) of reports.

Danger

H225 (26.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 183 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Dicarbonic acid, bis(1,1-dimethylethyl) ester

Status: Active Update: 05-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/5501

Di(t-butyl) carbonate: HSNO Approval: HSR004455 Approved with controls

Hazards Summary · 1 件

Causes dyspnea and weight loss in inhalation lethal-concentration studies of rats; [RTECS] An irritant that may cause serious eye injury; May cause skin sensitization; Highly toxic by inhalation; [Alfa Aesar MSDS] No results in PubMed: 24424-99-5 AND (sensitizer OR sensitization OR allergic OR contact dermatitis)

Hazard Classes and CategoriesFlam. Liq. 2 (26.8%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.067 [mg/m3]

0.73 [mg/m3]

4.4 [mg/m3]

毒性情報

Toxicity DataLC50 (rat) = 100 mg/m3/4hr

安全データ

F
4.4-10-21
wgk
3
tsca
TSCA listed
rtecs
HT0230000
ridadr
UN 2929 6.1/PG 1
毒性
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg

化学と産業

用途と製造

General Manufacturing InformationDicarbonic acid, 1,3-bis(1,1-dimethylethyl) ester: ACTIVE
応用分野 · 4 件

用途2-ピペリドンからの6-アセチル-1,2,3,4-テトラヒドロピリジンの合成は二炭酸ジ-tert-ブチルを用いたBoc保護を経ることによって達成された[5]。最初の反応では、アセトニトリル中、二炭酸ジ-tert-ブチルとDMAPを用いて第二級アミンをBocカルバメートとする。

用途BOC保護アミノ酸合成用。

使用Di-tert-butyl dicarbonate (Boc2O) is a widely used reagent for introducing protecting groups in peptide synthesis. It plays an important role in the preparation of 6-acetyl-1,2,3,4-tetrahydropyridine by reacting with 2-piperidone. It serves as a protecting group used in solid phase peptide synthesis.

一般的な説明Di-tert-butyl dicarbonate (Boc2O) is a reagent mainly used for the introduction of the Boc protecting group to amine functionalities. It is also used as a dehydrating agent in some organic reactions, particularly with carboxylic acids, certain hydroxyl groups, or with primary nitroalkanes.

調製方法 · 2 件

製造方法The preparation of Di-tert-butyl dicarbonate is as follows:To a monoester sodium salt solution were added 2g of N, N-dimethylformamide, 1g of pyridine, 1g of triethylamine,Cooling to -5~0°C, 60g diphosgene was slowly added dropwise within 1.5h dropwise addition was complete, warmed to room temperature (25°C), incubated for 2h, the reaction was allowed to stand after filtration, washing organic solution. Dried with anhydrous magnesium sulfate, the solvent was distilled off at atmospheric pressure to give crude product 65~70g. After cooling and crystallization, 57-60g of di-tert-butyl dicarbonate were obtained in a yield of 60-63%.

純化方法Melt the ester by heating at ~35o, and distil it in a vacuum. If IR and NMR ( 1810m 1765 cm-1 , in CCl4 1.50 singlet) suggest very max impure, then wash with an equal volume of H2O containing citric acid to make the aqueous layer slightly acidic, collect the organic layer and dry it over anhydrous MgSO4 and distil it in a vacuum. [Pope et al. Org Synth 57 45 1977, Keller et al. Org Synth 63 160 1985, Grehn et al. Angew Chem 97 519 1985.] FLAMMABLE.

上流・下流製品情報

下流製品

4‐(4‐ホルミル‐1,3‐チアゾール‐2‐イル)テトラヒドロ‐1(2H)‐ピリジンカルボン酸TERT‐ブチル4-BOC-ピペラジン-2-カルボン酸tert-Butyl 4-(hydroxymethyl)pyridin-2-ylcarbamate1-Boc-piperazine2-(tert-ブトキシカルボニルアミノ)-1-エタノールtert-Butyl 3-(4-amino-2,6-dichlorophenoxy)propylcarbamate1-tert-Butyl 6-methyl 3-formyl-1H-indole-1,6-dicarboxylate4-(3-アミノプロピルアミノ)-1-ブタンアミン3-[(N-(tert-Butyloxycarbonyl)amino)methyl]pyridine2-(tert-ブトキシカルボニルアミノ)エチルブロミド3-[(TERT-ブチルトキシカルボニル)アミノ]イソニコチン酸tert-Butyl 4-formyl-2-methoxyphenyl carb onate, 99

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補足説明

定義ChEBI: Di-tert-butyl dicarbonate is an acyclic carboxylic anhydride. It is functionally related to a dicarbonic acid.

関連反応

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