1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

HCID 4436570

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 141642-82-2
표준 SMILES: CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIKey: FGOJCPKOOGIRPA-UHFFFAOYSA-N
분자식: C14H23NO5
평균 분자량: 285.34 g/mol
단동위원소 질량: 285.15762284

개요

1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate is a member of azepanes.

이름 및 식별자

우선 이름: 1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
IUPAC: 1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate
영어명: Ethyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate
분자식: C14H23NO5
분자량: 285.34

이름 및 동의어

141642-82-21-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylateDTXSID80403277RefChem:235349DTXCID00354131829-191-6Ethyl 1-Boc-5-oxoazepane-4-carboxylateEthyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylateMFCD03788451TERT-BUTYL 4-(ETHOXYCARBONYL)-5-OXOAZEPANE-1-CARBOXYLATE1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate1-(tert-butyl) 4-ethyl 5-oxoazepane-1,4-dicarboxylate

이름 더 보기

Ethyl 1- Boc-5-oxoazepane-4-carboxylateEthyl 1-Boc-5-oxoazepane-4-carboxylate 95%1-Boc-5-oxyazacycloheptylalkane-4-ethyl formate1-TERT-BUTYL 4-ETHYL-5-OXOAZEPANE-1,4-DICARBOXYLATEETHYL-1-BOC-OXO-HEXA-HYDRO-1H-AZEPINE-4-CARBOXYLATEEthyl 1-Boc-5-oxo-hexanydro-1H-azepine-4-carboxylate

1H-Azepine-1,4-dicarboxylic acid, hexahydro-5-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester5-Oxo-azepane-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester1-methyl esterSCHEMBL183757CHEBI:230659FGOJCPKOOGIRPA-UHFFFAOYSA-N1-Boc-5-ethoxycarbonylazepam-4-oneAKOS015836969

데이터베이스 식별자

CAS: 141642-82-2
PubChem CID: 4436570
DTXSID: DTXSID80403277
ChEBI: CHEBI:230659
EC Number: 829-191-6
Nikkaji: J3.406.440G

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 72.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 386

물리화학적 성질

끓는 점: 380.8 · 380.8±42.0 °C(Predicted)
밀도: 1.127 · 1.127±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 11.41 · 11.41±0.20(Predicted)
InChI: InChI=1S/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey: FGOJCPKOOGIRPA-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(C(OCC)=O)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야

용도Ethyl 1-Boc-5-oxo-hexahydro-1H-azepine-4-carboxylate was used in the study of synthesis and study of selective 5-HT2C receptor agonist and its activity, and structure-activity relationship of pyrimido[4,5-d]azepines.