CAS 153749-89-4 Tert-butyl 2-cyanopiperidine-1-carboxylate (HCID 2756784)

基本情報

CAS: 153749-89-4
標準SMILES: CC(C)(C)OC(=O)N1CCCCC1C#N
InChIKey: LKAJZBMOVZIKHA-UHFFFAOYSA-N
分子式: C11H18N2O2
平均分子量: 210.27 g/mol
単同位体質量: 210.13682782

名称と識別子

優先名称: Tert-butyl 2-cyanopiperidine-1-carboxylate
IUPAC: tert-butyl 2-cyanopiperidine-1-carboxylate
現地名: 1‐N‐BOC‐2‐シアノピペリジン
英語名: 1-Boc-2-cyanopiperidine
分子式: C11H18N2O2
分子量: 210.27

名称と別名

tert-Butyl 2-cyanopiperidine-1-carboxylateRefChem:892572672-484-7153749-89-41-Boc-2-cyanopiperidineN-Boc-2-Cyanopiperidine(+/-)-1-n-boc-2-cyano-piperidine1-N-Boc-2-CyanopiperidineMFCD018612211-Boc-piperidine-2-carbonitrileSCHEMBL3966030RAC 1-BOC-2-CYANOPIPERIDINE

名称をさらに表示

1‐N‐BOC‐2‐シアノピペリジンTERT-ブチル 2-シアノピペリジン-1-カルボキシレート(+/-)-1-N-BOC-2-シアノ-ピペリジン1-BOC-ピペリジン-2-カルボニトリル1-Ｎ-Boc-2-シアノピペリジン1-N-BOC-2-CYANOPIPERDINE1-N-BOC-2-CYANO-PIPERIDINE1-Boc-2-cyanopiperidine,96%1-BOC-2-CYANOPIPERIDINE 98+%(±)1-N-BOC-2-CYANOPIPERIDINE-Crac 1-Boc-2-cyanopiperidine, 98%

AKOS005146147SY0256972-cyano-piperidine-1-carboxylic acid tert-butyl estertert-butyl 2-cyanopiperidinecarboxylate(s)-n-boc-2-cyanopiperidine1-boc-2-Cyano-piperidine(R)-1-Boc-piperidine-2-carbonitrile1-Piperidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester

データベース識別子

CAS: 153749-89-4
PubChem CID: 2756784
DTXSID: DTXSID50373534
EC Number: 672-484-7
Nikkaji: J2.540.440H

物性

構造計算による物性

XLogP: 1.8
極性表面積: 53.3 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 285

物理化学的性質

融点: 62 · 62-67℃
沸点: 325.3 · 325.3±35.0 °C(Predicted)
比重(密度): 1.07 · 1.07±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -4.85 · -4.85±0.40(Predicted)
外見: 粉
色: 白色～薄茶色
InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
InChIKey: LKAJZBMOVZIKHA-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCCC1C#N
CAS データベース: 153749 · 153749-89-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN3439
hs_code: 2933399990
risk_code: 22-43
hazard_code: Xn
safety_code: 37
hazard_class: 6.1
毒劇物取締法: III
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

説明Tert-Butyl 2-cyanopiperidine-1-carboxylate is an enantioselective organometallic compound. It is a nitrile that reacts with electrophiles such as Grignard reagents and cyano to form an anion. This compound has two chiral centers, each of which can assume either the R or S configuration. The enantiomeric purity of tert-butyl 2-cyanopiperidine-1-carboxylate is greater than 99%. This compound has a low melting point and a half life of about 10 h in water, which makes it stable for use in organic synthesis. It is commonly used in science as a chiral auxiliary in asymmetric synthesis and as a catalyst for the conversion of epoxides to alcohols.