1-메틸린다졸-5-보론산

1-Methyl-1H-indazole-5-boronic acid

HCID 22558910

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 590418-08-9
표준 SMILES: Cn1ncc2cc(B(O)O)ccc21
InChIKey: FPZFXDGMBDJLHR-UHFFFAOYSA-N
분자식: C8H9BN2O2
평균 분자량: 175.98 g/mol
단동위원소 질량: 176.07570793

이름 및 식별자

우선 이름: 1-Methyl-1H-indazole-5-boronic acid
IUPAC: (1-methylindazol-5-yl)boronic acid
현지명: 1-메틸린다졸-5-보론산
영어명: 1-Methylindazol-5-boronic acid
분자식: C8H9BN2O2
분자량: 175.98

이름 및 동의어

1-Methyl-1H-indazole-5-boronic acidRefChem:433851688-413-8590418-08-9(1-methyl-1H-indazol-5-yl)boronic acid1-Methyl-1H-indazol-5-yl-5-boronic acid1-Methylindazole-5-boronic acid1-METHYLINDAZOL-5-BORONIC ACID1-Methyl-1H-indazol-5-ylboronic acidMFCD09870052(1-methylindazol-5-yl)boronic acid1-methyl-indazole-5-boronic acid

이름 더 보기

1-메틸린다졸-5-보론산5-Borono-1-methyl-1H-indazole1-Methylindazol-5-ylboronic acid1-Methyl-1H-indazol-5-boronic acidB-(1-Methyl-1H-indazol-5-yl)boronic acid

AKOS005258539EN300-212638Boronic acid, (1-methyl-1H-indazol-5-yl)-(1-methyl-5-indazolyl)boronic acid3-boronic acid-1-methyl-1H-indazoleFT-0685424SCHEMBL21172SCHEMBL29722623

데이터베이스 식별자

CAS: 590418-08-9
PubChem CID: 22558910
DTXSID: DTXSID20626443
EC Number: 688-413-8

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: 13
형식 전하: 0
복잡도: 191

물리화학적 성질

끓는 점: 397.5 · 397.5±34.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 8.28 · 8.28±0.30(Predicted)
InChI: InChI=1S/C8H9BN2O2/c1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h2-5,12-13H,1H3
InChIKey: FPZFXDGMBDJLHR-UHFFFAOYSA-N
SMILES: B(C1C=CC2=C(C=1)C=NN2C)(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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.