5-클로로-3-피리딘붕산

5-Chloropyridine-3-boronic acid

HCID 20111877

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 872041-85-5
표준 SMILES: OB(O)c1cncc(Cl)c1
InChIKey: NJXYBTMCTZAUEE-UHFFFAOYSA-N
분자식: C5H5BClNO2
평균 분자량: 157.36 g/mol
단동위원소 질량: 157.01018648

이름 및 식별자

우선 이름: 5-Chloropyridine-3-boronic acid
IUPAC: (5-chloro-3-pyridinyl)boronic acid
현지명: 5-클로로-3-피리딘붕산
영어명: (5-Chloropyridin-3-yl)boronic acid
분자식: C5H5BClNO2
분자량: 157.36

이름 및 동의어

5-Chloropyridine-3-boronic acidRefChem:535000677-212-0872041-85-5(5-chloropyridin-3-yl)boronic acid5-CHLORO-3-PYRIDINEBORONIC ACID5-Chloropyridin-3-ylboronic acid3-Chloropyridine-5-boronic acidMFCD06798243(5-CHLORO-3-PYRIDYL)BORONIC ACID5-Chloro-3-pyridinylboronic AcidSCHEMBL315514

이름 더 보기

5-클로로-3-피리딘붕산3-Borono-5-chloropyridine5-Chloropyridne-3-boronic acid(3-Chloro-5-pyridyl)boronic acid3-chloride-5-pyridine boric acid5-CHLORO-3-PYRIDINYL BORONIC ACID

5-chloro3-pyridinyl boronic acidDTXSID706025905-chloropyridine-3-ylboronic acidNJXYBTMCTZAUEE-UHFFFAOYSA-N(5-chloropyridin-3-yl)boronicacid5-chloropyridin-3-yl boronic acidAKOS015856098AB29845

데이터베이스 식별자

CAS: 872041-85-5
PubChem CID: 20111877
DTXSID: DTXSID70602590
EC Number: 677-212-0

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: 10
형식 전하: 0
복잡도: 114

물리화학적 성질

녹는점: 255 · 255-260℃
끓는 점: 335.3 · 335.3±52.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 가루
산도 계수 (pKa): 5.91 · 5.91±0.10(Predicted)
색상: 하얀색
InChI: 1S/C5H5BClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
InChIKey: NJXYBTMCTZAUEE-UHFFFAOYSA-N
SMILES: OB(O)c1cncc(Cl)c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

안전 데이터

wgk: 3
HS 번호: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Chloro-3-pyridineboronic acid can be used as an intermediate:In the preparation of positron emission tomography (PET) radioligand [11C]MK-1064, which is applicable in the orexin-2 receptor imaging.In the synthesis of orexin 2 receptor antagonist (2-SORA) MK-1064.In the preparation of pyridyl-cycloalkyl derived microsomal prostaglandin E synthase-1 inhibitors.In the synthesis of ATAD2 bromodomain inhibitors.