1-Boc-5-methoxyindole-2-boronic acid

HCID 2794716CAS 290331-71-4

기본 정보

표준 SMILES: COc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C
InChIKey: PZLVPMBCKHDVKT-UHFFFAOYSA-N
분자식: C14H18BNO5
평균 분자량: 291.11 g/mol
단동위원소 질량: 291.12780308

이름 및 식별자

우선 이름: 1-Boc-5-methoxyindole-2-boronic acid
IUPAC: [5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
영어명: 1-(TERT-BUTOXYCARBONYL)-5-METHOXY-1H-INDOL-2-YLBORONIC ACID
분자식: C14H18BNO5
분자량: 291.11

이름 및 동의어

1-BOC-5-METHOXYINDOLE-2-BORONIC ACIDRefChem:430104691-691-3290331-71-41-(tert-butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic acid(1-(TERT-BUTOXYCARBONYL)-5-METHOXY-1H-INDOL-2-YL)BORONIC ACIDN-Boc-5-methoxy-2-indolylboronic acidN-Boc-5-methoxyindole-2-boronic acidMFCD04039006[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic Acid1H-INDOLE-1-CARBOXYLIC ACID, 2-BORONO-5-METHOXY-, 1-(1,1-DIMETHYLETHYL) ESTER1-BOC-5-METHOXY-1H-INDOLE-2-BORONIC ACID

이름 더 보기

AKOS BRN-02461-BOC-5-METHOXY-2-INDOLEBORONIC ACIDN-BOC-5-METHOXY-1H-INDOLE-2-BORONIC ACID5-methoxy-N-Boc-1H-indol-2-ylboronic acid1-T-BUTOXYCARBONYL-5-METHOXYINDOLE-2-BORONIC ACID

[1-(tert-butoxycarbonyl)-5-methoxy-1h-indol-2-yl]boronic acid5-Methoxy-1H-indole-2-boronic acid, N-BOC protectedSCHEMBL1497620SCHEMBL29955030(1-tert-butoxycarbonyl-5-methoxy-indol-2-yl)boronic acidDTXSID60383346PZLVPMBCKHDVKT-UHFFFAOYSA-NAKOS004116258

데이터베이스 식별자

CAS: 290331-71-4
PubChem CID: 2794716
DTXSID: DTXSID60383346
EC Number: 691-691-3
Nikkaji: J1.365.110H

물성

구조 계산 물성

극성 표면적: 80.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 384

물리화학적 성질

녹는점: 98 °C · 98 °C
끓는 점: 475.9 · 475.9±55.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 8 · 8.00±0.30(Predicted)
색상: 오프 화이트
InChI: 1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-6-5-10(20-4)7-9(11)8-12(16)15(18)19/h5-8,18-19H,1-4H3
InChIKey: PZLVPMBCKHDVKT-UHFFFAOYSA-N
SMILES: COc1ccc2n(C(=O)OC(C)(C)C)c(cc2c1)B(O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P260, 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

안전 데이터

wgk: 3
HS 번호: 2933299090
hazard_code: Xi
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for:Preparation of dihalogenated pyrazoles via dipolar cycloaddition by palladium-catalyzed cross-coupling processesSuzuki-Miyaura cross-couplingSynthesis of the isocryptolepine alkaloid and its related skeletons using a modified Pictet-Spengler reaction

일반 설명May contain varying amounts of anhydride.