Isoquinoline-4-boronic acid (HCID 3761204)

이름 및 식별자

우선 이름: Isoquinoline-4-boronic acid
IUPAC: isoquinolin-4-ylboronic acid
영어명: 4-Isoquinolineboronic acid
분자식: C9H8BNO2
분자량: 172.98

이름 및 동의어

Isoquinoline-4-boronic acid192182-56-2DTXSID60396057RefChem:350071DTXCID60346916625-513-2695-018-44-Isoquinolineboronic acidIsoquinolin-4-ylboronic Acid(isoquinolin-4-yl)boronic acidMFCD03412093Boronic acid, B-4-isoquinolinyl-

이름 더 보기

4-IQBAAKOS BRN-0458AKOS BRN-0121CAS:192182-56-2RARECHEM AK VD 0026RARECHEM AK VD 0025CHEMBRDG-BB 40028494-Boronoisoquinoline4-Isoquinolineboronicaci

4-ISOQUINOLINYLBORONIC ACIDBoronic acid, 4-isoquinolinyl-Isoquinoline-4-boronicacid4-Isoquinolineboronicacid4-Isoquinolinylboroni acid4-isoquinoline boronic acidSCHEMBL112184SCHEMBL29694473

데이터베이스 식별자

CAS: 192182-56-2
PubChem CID: 3761204
DTXSID: DTXSID60396057
EC Number: 625-513-2、695-018-4
Nikkaji: J3.242.812F

물성

구조 계산 물성

극성 표면적: 53.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 177

물리화학적 성질

녹는점: 178 °C · 178°C
끓는 점: 419.1 · 419.1±37.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.61 · 4.61±0.30(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: 1S/C9H8BNO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6,12-13H
InChIKey: GDTOUTKTCGPAGY-UHFFFAOYSA-N
SMILES: OB(O)c1cncc2ccccc12

화학적 성질

Pink solid

안전 및 규제

GHS 분류

GHS Classification · 6건

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for:Preparation of selective steroid-11β-hydroxylase (CYP11B1) inhibitors for treatment of cortisol dependent diseasesPreparation of tetrabutylammonium trifluoroboratesPreparation of heteroaryl substituted tetrahydropyrroloijquinolinone derivatives as aldosterone synthase inhibitorsSynthesis of aminoarylpyridazines as selective CB2 agonists for treatment of inflammatory painPreparation of acyl substituted indoles via palladium-catalyzed domino coupling/carbonylation/Suzuki coupling of dibromoethenylanilinesSynthesis of antagonists of bacterial quorum sensingPreparation of potassium heteroaryl trifluoroborates from boronic acids and their use as coupling partners with various aryl and heteroaryl halides in Suzuki-Miyaura cross-coupling reactions

일반 설명May contain varying amounts of anhydride