Tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

HCID 22335239CAS 441065-33-4

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CCc2c(C=O)cccc2C1
InChIKey: QWUSESRHYCFCOW-UHFFFAOYSA-N
分子式: C15H19NO3
平均分子量: 261.32 g/mol

名称と識別子

優先名称: Tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC: tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
英語名: 2-N-Boc-5-formyl-3,4-dihydro-1H-isoquinoline
分子式: C15H19NO3
分子量: 261.32

名称と別名

441065-33-4tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylateRefChem:894225843-066-32-N-Boc-5-formyl-3,4-dihydro-1H-isoquinolinetert-Butyl 5-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylatetert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl esterMFCD10700125SCHEMBL5880442SCHEMBL29554774QWUSESRHYCFCOW-UHFFFAOYSA-N

名称をさらに表示

2-Boc-1,2,3,4-tetrahydroisoquinoline-5-carbaldehydetert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate - [AC78437]2(1H)-Isoquinolinecarboxylic acid, 5-formyl-3,4-dihydro-, 1,1-dimethylethyl ester

RSA06533SB37198DB-174018CS-0146219EN300-156480G75979Z1505692384tert-butyl5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

データベース識別子

CAS: 441065-33-4
PubChem CID: 22335239
EC Number: 843-066-3
Nikkaji: J2.331.187I

物性

構造計算による物性

XLogP: 2.1
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 19
形式電荷: 0
複雑度: 348

物理化学的性質

沸点: 396.7 · 396.7±42.0 °C(Predicted)
比重(密度): 1.155 · 1.155±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): -1.58 · -1.58±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.