5-ブロモ-1H-インドール-1-カルボン酸TERT-ブチル

N-Boc-5-bromoindole

HCID 2728482CAS 182344-70-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)n1ccc2cc(Br)ccc21
InChIKey: PBWDRTGTQIXVBR-UHFFFAOYSA-N
分子式: C13H14BrNO2
平均分子量: 296.16 g/mol
単同位体質量: 295.02079079

名称と識別子

優先名称: N-Boc-5-bromoindole
IUPAC: tert-butyl 5-bromoindole-1-carboxylate
現地名: 5-ブロモ-1H-インドール-1-カルボン酸TERT-ブチル
英語名: TERT-BUTYL 5-BROMOINDOLE-1-CARBOXYLATE
分子式: C13H14BrNO2
分子量: 296.16

名称と別名

182344-70-3N-Boc-5-bromoindoleDTXSID90369512RefChem:363489DTXCID50320548627-270-8tert-Butyl 5-Bromo-1H-indole-1-carboxylatetert-Butyl 5-bromoindole-1-carboxylate5-BROMO-1-TERT-BUTOXYCARBONYLINDOLE1-BOC-5-bromoindole1H-INDOLE-1-CARBOXYLIC ACID, 5-BROMO-, 1,1-DIMETHYLETHYL ESTERMFCD02090067

名称をさらに表示

5-ブロモ-1H-インドール-1-カルボン酸TERT-ブチルN-BOC-5-ブロモインドールN-Boc-5-bromoindole 13C613C6]-N-Boc-5-Bromoindole5-Bromo-1-(t-Butoxycarbonyl)-1H-indole

1-(t-butoxycarbonyl)-5-bromoindoleAKOS015837005TS-01076tert-butyl 5-bromoindolecarboxylatetert-Butyl5-bromo-1H-indole-1-carboxylateMaybridge3_005555FT-06540071-Boc-5-bromo-1H-indole

データベース識別子

CAS: 182344-70-3
PubChem CID: 2728482
DTXSID: DTXSID90369512
EC Number: 627-270-8
Nikkaji: J1.406.753A

物性

構造計算による物性

XLogP: 4
極性表面積: 31.2 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 300

物理化学的性質

融点: 56 · 56-57 °C(lit.)
沸点: 367.9 · 367.9±34.0 °C(Predicted)
比重(密度): 1.37 · 1.37±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: Solid
色: White to off-white
InChI: InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
InChIKey: PBWDRTGTQIXVBR-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C2=C(C=C(Br)C=C2)C=C1

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明N-Boc-5-bromoindole can undergo Sonogashira coupling reaction with N,N-diisopropylprop-2-ynylamine to afford the corresponding propargylic diisopropylamine. N-Boc-5-bromoindole is formed as an intermediate during the synthesis of 2-(5-substituted-1H-indol-3-yl)-N-hydroxyacetamide derivatives.