(1-메틸-1H-피라졸-5-일)-보론산

(1-methyl-1H-pyrazol-5-yl)boronic acid

HCID 11182610

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 720702-41-0
표준 SMILES: Cn1nccc1B(O)O
InChIKey: MGNBKNBEZGLHNF-UHFFFAOYSA-N
분자식: C4H7BN2O2
평균 분자량: 125.92 g/mol
단동위원소 질량: 126.06005786

이름 및 식별자

우선 이름: (1-methyl-1H-pyrazol-5-yl)boronic acid
IUPAC: (2-methylpyrazol-3-yl)boronic acid
현지명: (1-메틸-1H-피라졸-5-일)-보론산
영어명: (1-Methyl-1H-pyrazol-5-yl)-boronic acid
분자식: C4H7BN2O2
분자량: 125.92

이름 및 동의어

720702-41-0(1-methyl-1H-pyrazol-5-yl)boronic acidDTXSID90457847RefChem:204613DTXCID80408666690-697-3(1-Methyl-1H-pyrazol-5-yl)-boronic acid1-Methylpyrazole-5-boronic acid1-METHYL-1H-PYRAZOLE-5-BORONIC ACID(2-methylpyrazol-3-yl)boronic Acid1-METHYL-1H-PYRAZOL-5-YLBORONIC ACIDMFCD11053031

이름 더 보기

(1-메틸-1H-피라졸-5-일)-보론산-5-yL(1-Methyl-1H-pyrazol-5-yl...1-Methylpyrazole-5-boric acid,(2-methyl-3-pyrazolyl)boronic acid

Boronic acid, (1-methyl-1H-pyrazol-5-yl)-CS-D05451-Methyl-1H-pyrazol-5-yl-5-boronic acid1-Methyl-pyrazole-5-boronic acid(1-methyl-1H-pyraz2-METHYL-2H-PYRAZOLE-3-BORONIC ACIDSCHEMBL3232371-methyl pyrazole-5-boronic acid

데이터베이스 식별자

CAS: 720702-41-0
PubChem CID: 11182610
DTXSID: DTXSID90457847
EC Number: 690-697-3
Nikkaji: J3.563.361H

물성

구조 계산 물성

극성 표면적: 58.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 101

물리화학적 성질

끓는 점: 323 · 323.0±34.0 °C(Predicted)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 8 · 8.00±0.58(Predicted)
InChI: InChI=1S/C4H7BN2O2/c1-7-4(5(8)9)2-3-6-7/h2-3,8-9H,1H3
InChIKey: MGNBKNBEZGLHNF-UHFFFAOYSA-N
SMILES: B(C1N(C)N=CC=1)(O)O

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 5 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

HS 번호: 2933199090
risk_code: 36
safety_code: 26

화학 및 산업

응용 분야

용도1-Methyl-1H-pyrazole-5-boronic Acid acts as a reagent for the design, synthesis and evaluation of novel porcupine inhibitors featuring a fused 3-ring system based on ‘reversed’ amide scaffold.