TERT-BUTYL5-브로모인돌-1-카복실레이트

N-Boc-5-bromoindole

HCID 2728482CAS 182344-70-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)n1ccc2cc(Br)ccc21
InChIKey: PBWDRTGTQIXVBR-UHFFFAOYSA-N
분자식: C13H14BrNO2
평균 분자량: 296.16 g/mol
단동위원소 질량: 295.02079079

이름 및 식별자

우선 이름: N-Boc-5-bromoindole
IUPAC: tert-butyl 5-bromoindole-1-carboxylate
현지명: TERT-BUTYL5-브로모인돌-1-카복실레이트
영어명: TERT-BUTYL 5-BROMOINDOLE-1-CARBOXYLATE
분자식: C13H14BrNO2
분자량: 296.16

이름 및 동의어

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

이름 더 보기

TERT-BUTYL5-브로모인돌-1-카복실레이트N-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4
극성 표면적: 31.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 300

물리화학적 성질

녹는점: 56 · 56-57 °C(lit.)
끓는 점: 367.9 · 367.9±34.0 °C(Predicted)
밀도: 1.37 · 1.37±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: Solid
색상: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명N-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.