tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate

HCID 5057005

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 161282-57-1
標準SMILES: CC(C)(C)OC(=O)n1cccc1C=O
InChIKey: NSHLHMBABZKJHP-UHFFFAOYSA-N
分子式: C10H13NO3
平均分子量: 195.21 g/mol
単同位体質量: 195.08954328

名称と識別子

優先名称: tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate
IUPAC: tert-butyl 2-formylpyrrole-1-carboxylate
英語名: tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate
分子式: C10H13NO3
分子量: 195.22

名称と別名

161282-57-1TERT-BUTYL 2-FORMYL-1H-PYRROLE-1-CARBOXYLATEDTXSID30407861RefChem:383223DTXCID80358713N-Boc-pyrrole-2-carboxaldehydeTert-butyl 2-formylpyrrole-1-carboxylateMFCD030862201-Boc-pyrrole-2-carboxaldehyde2-Formyl-pyrrole-1-carboxylic acid tert-butyl esterTert-butyl2-formyl-1H-pyrrole-1-carboxylate1H-Pyrrole-1-carboxylic acid, 2-formyl-, 1,1-dimethylethyl ester

名称をさらに表示

1-Boc-2-formyl-1H-pyrrole1-Boc-pyrrole-2-carboxaldehyde, 98%3-tert-butyl-2-forMyl-1H-pyrrole-1-carboxylate2-formyl-1-pyrrolecarboxylic acid tert-butyl ester2-Formylpyrrole-1-carboxylic acid tert-butyl esterN-(1,1-Dimethylethoxycarbonyl)pyrrole-2-carboxaldehyde

CS-0054074N-tert-Butyloxycarbonylpyrrole-2-carboxaldehydeP102451-Boc-1H-pyrrole-2-carbaldehydeAM100323N-Boc-pyrrole-2-carbaldehydeSCHEMBL1960653NSHLHMBABZKJHP-UHFFFAOYSA-N

データベース識別子

CAS: 161282-57-1
PubChem CID: 5057005
DTXSID: DTXSID30407861
EC Number: 690-599-0
Nikkaji: J1.703.029I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 48.3 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: 14
形式電荷: 0
複雑度: 232

物理化学的性質

融点: 50 · 50-52 °C
沸点: 292 °C · 292 °C
比重(密度): 1.08 · 1.08
闪点: 130 °C · 130 °C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): -10.18 · -10.18±0.70(Predicted)
InChI: 1S/C10H13NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-7H,1-3H3
InChIKey: NSHLHMBABZKJHP-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccn1C(=O)OC(C)(C)C

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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.