CAS 158984-83-9 tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate (HCID 10060623)

基本情報

CAS: 158984-83-9
標準SMILES: CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1
InChIKey: IVHHZZKGSYGTKZ-UHFFFAOYSA-N
分子式: C14H19NO3
平均分子量: 249.3 g/mol
単同位体質量: 249.13649347

名称と識別子

優先名称: tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
IUPAC: tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
現地名: 6-ヒドロキシ-3,4-ジヒドロイソキノリン-2(1H)-カルボン酸TERT-ブチル
英語名: tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
分子式: C14H19NO3
分子量: 249.31

名称と別名

158984-83-9TERT-BUTYL 6-HYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATEDTXSID90434971RefChem:383703DTXCID90385797827-186-3N-Boc-6-hydroxy-3,4-dihydro-isoquinolinetert-butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylateTert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylateMFCD08275034CHEMBL1766978tert-butyl6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

名称をさらに表示

6-ヒドロキシ-3,4-ジヒドロイソキノリン-2(1H)-カルボン酸TERT-ブチル6-ヒドロキシ-1,2,3,4-テトラヒドロイソキノリン-2-カルボン酸TERT-ブチルRMA-132-Boc-1,2,3,4-tetrahydroisoquinolin-6-ol6-hydroxy-2-N-Boc-3,4-dihydroisoquinoline2-N-Boc-6-Hydroxy-3,4-dihydroisoquinoline5-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylatetert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylattert-Butyl 6-hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate

2(1H)-ISOQUINOLINECARBOXYLIC ACID, 3,4-DIHYDRO-6-HYDROXY-, 1,1-DIMETHYLETHYL ESTERN-tert-butoxycarbonyl-6-hydroxy-1,2,3,4-tetrahydroisoquinoline6-Hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl esterIVHHZZKGSYGTKZ-UHFFFAOYSA-NSCHEMBL450677SCHEMBL2095898SCHEMBL295908442-tert-Butoxycarbonyl-6-hydroxy-1,2,3,4-tetrahydroisoquinoline

物性

構造計算による物性

XLogP: 2.3
極性表面積: 49.8 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: 18
形式電荷: 0
複雑度: 311

物理化学的性質

融点: 110 · 110-111.5 °C
沸点: 391.4 · 391.4±42.0 °C(Predicted)
比重(密度): 1.17 · 1.170±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 9.79 · 9.79±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.