3,4-DIHYDRO-2H-QUINOXALINE-1-CARBOXYLICACIDTERT-부틸에스테르

Tert-butyl 1,2,3,4-tetrahydroquinoxaline-1-carboxylate

HCID 16740533

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 887590-25-2
표준 SMILES: CC(C)(C)OC(=O)N1CCNc2ccccc21
InChIKey: DXXFPGTUHSMYSG-UHFFFAOYSA-N
분자식: C13H18N2O2
평균 분자량: 234.29 g/mol
단동위원소 질량: 234.13682782

이름 및 식별자

우선 이름: Tert-butyl 1,2,3,4-tetrahydroquinoxaline-1-carboxylate
IUPAC: tert-butyl 3,4-dihydro-2H-quinoxaline-1-carboxylate
현지명: 3,4-DIHYDRO-2H-QUINOXALINE-1-CARBOXYLICACIDTERT-부틸에스테르
영어명: 3,4-Dihydro-2H-quinoxaline-1-carboxylic acid tert-butyl ester
분자식: C13H18N2O2
분자량: 234.29

이름 및 동의어

tert-butyl 1,2,3,4-tetrahydroquinoxaline-1-carboxylateRefChem:891978821-900-7887590-25-2tert-Butyl 3,4-dihydroquinoxaline-1(2H)-carboxylate3,4-Dihydro-2H-quinoxaline-1-carboxylic acid tert-butyl estertert-butyl 3,4-dihydro-2H-quinoxaline-1-carboxylateMFCD066565981-Boc-1,2,3,4-tetrahydroquinoxalineSCHEMBL975814tert-butyl1,2,3,4-tetrahydroquinoxaline-1-carboxylateCHEMBL5011294

이름 더 보기

3,4-DIHYDRO-2H-QUINOXALINE-1-CARBOXYLICACIDTERT-부틸에스테르tert-butyl 3,4-dihydroquinoxaline-1(2H)-carboxylatert-Butyl 3,4-dihydroquinoxaline-1(2H)-carboxylate3,4-dihydroquinoline-1(2H)-macetic acidtertbutyl ester1(2H)-Quinoxalinecarboxylic acid, 3,4-dihydro-, 1,1-dimethylethyl ester

SCHEMBL29505992DTXSID70587575DXXFPGTUHSMYSG-UHFFFAOYSA-N1-Boc-3,4-dihydro-2H-quinoxalineAKOS005256040DA-40799DS-16728SY112776

데이터베이스 식별자

CAS: 887590-25-2
PubChem CID: 16740533
DTXSID: DTXSID70587575
ChEMBL: CHEMBL5011294
EC Number: 821-900-7

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 286

물리화학적 성질

끓는 점: 345.3 · 345.3±22.0 °C(Predicted)
밀도: 1.112 · 1.112±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 3.27 · 3.27±0.70(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

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

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