CAS 887590-25-2 Tert-butyl 1,2,3,4-tetrahydroquinoxaline-1-carboxylate (HCID 16740533)

基本情報

CAS: 887590-25-2
標準SMILES: CC(C)(C)OC(=O)N1CCNc2ccccc21
InChIKey: DXXFPGTUHSMYSG-UHFFFAOYSA-N
分子式: C13H18N2O2
平均分子量: 234.29 g/mol
単同位体質量: 234.13682782

名称と識別子

優先名称: Tert-butyl 1,2,3,4-tetrahydroquinoxaline-1-carboxylate
IUPAC: tert-butyl 3,4-dihydro-2H-quinoxaline-1-carboxylate
英語名: 3,4-Dihydro-2H-quinoxaline-1-carboxylic acid tert-butyl ester
分子式: C13H18N2O2
分子量: 234.29

名称と別名

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

名称をさらに表示

tert-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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.4
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 286

物理化学的性質

沸点: 345.3 · 345.3±22.0 °C(Predicted)
比重(密度): 1.112 · 1.112±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 3.27 · 3.27±0.70(Predicted)

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, 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.