N-Boc-2-시아노피페리딘

Tert-butyl 2-cyanopiperidine-1-carboxylate

HCID 2756784

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 153749-89-4
표준 SMILES: CC(C)(C)OC(=O)N1CCCCC1C#N
InChIKey: LKAJZBMOVZIKHA-UHFFFAOYSA-N
분자식: C11H18N2O2
평균 분자량: 210.27 g/mol
단동위원소 질량: 210.13682782

이름 및 식별자

우선 이름: Tert-butyl 2-cyanopiperidine-1-carboxylate
IUPAC: tert-butyl 2-cyanopiperidine-1-carboxylate
현지명: N-Boc-2-시아노피페리딘
영어명: 1-Boc-2-cyanopiperidine
분자식: C11H18N2O2
분자량: 210.27

이름 및 동의어

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

이름 더 보기

N-Boc-2-시아노피페리딘1-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 53.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 285

물리화학적 성질

녹는점: 62 · 62-67℃
끓는 점: 325.3 · 325.3±35.0 °C(Predicted)
밀도: 1.07 · 1.07±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -4.85 · -4.85±0.40(Predicted)
물리적 상태: 가루
색상: 흰색에서 옅은 갈색까지
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN3439
HS 번호: 2933399990
risk_code: 22-43
hazard_code: Xn
safety_code: 37
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요Tert-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.