1-벤질-3-옥소-피페리딘-4-카르복실산에틸에스테르

Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate

HCID 419705CAS 39514-19-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N
분자식: C15H19NO3
평균 분자량: 261.32 g/mol
단동위원소 질량: 261.13649347

개요

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이름 및 식별자

우선 이름: Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
IUPAC: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
현지명: 1-벤질-3-옥소-피페리딘-4-카르복실산에틸에스테르
영어명: Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
분자식: C15H19NO3
분자량: 261.32

이름 및 동의어

Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate39514-19-7DTXSID80960138RefChem:595040DTXCID401388003Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate254-482-4Ethyl 1-benzyl-3-oxo-piperidine-4-carboxylate1-Benzyl-3-oxo-piperidine-4-carboxylic acid ethyl esterMFCD00044512Cyto2C7SCHEMBL184071

이름 더 보기

1-벤질-3-옥소-피페리딘-4-카르복실산에틸에스테르1-benzyl-3-oxopiperidine-4-carboxylateN-BENZYL-4-CARBETHOXY-3-PIPERIDONEN-Benzyl-3-oxo-4-piperidinecarboxylateEthyl 1-benzyl-3-oxo-4-piperidinecarboxylateETHYL N-BENZYL-3-KETOPIPERIDINE-4-CARBOXYLATE1-BENZYL-3-OXO-PIPERIDINE-4-CARBOXYLIC ACID ETHEthyl 1-benzyl-3-oxopiperidine-4-carboxylate,0.95

CHEMBL2316604BDBM50426134SDCCGMLS-0065899.P001VS-06664Ethyl1-Benzyl-3-oxopiperidine-4-carboxylateF8889-92354-piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride4-Piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester

데이터베이스 식별자

CAS: 39514-19-7、52763-21-0
PubChem CID: 419705
DTXSID: DTXSID80960138
ChEMBL: CHEMBL2316604
EC Number: 254-482-4
Nikkaji: J261.373E

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 19
형식 전하: 0
복잡도: 323

물리화학적 성질

끓는 점: 368.6 · 368.6±42.0 °C(Predicted)
밀도: 1.154 · 1.154
굴절률: 1.544 · 1.544
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 10.85 · 10.85±0.20(Predicted)
InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(C(OCC)=O)C(=O)C1
LogP: 1.68 · 1.680 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933399990
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도The microbial reduction of ethyl 1-benzyl-3-oxopiperidine-4-carboxylate could be used to make the ethyl cis-(3R,4R)-1-benzyl-3R-hydroxypiperidine-4R-carboxylate in high diastereomeric and enantiomeric excess[1].