6-INDAZOLYBORONIC산

1H-Indazole-6-boronic acid

HCID 24728617

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 885068-10-0
표준 SMILES: OB(O)c1ccc2cn[nH]c2c1
InChIKey: ZKNLCHWRWRYPGG-UHFFFAOYSA-N
분자식: C7H7BN2O2
평균 분자량: 161.96 g/mol
단동위원소 질량: 162.06005786

이름 및 식별자

우선 이름: 1H-Indazole-6-boronic acid
IUPAC: 1H-indazol-6-ylboronic acid
현지명: 6-INDAZOLYBORONIC산
영어명: 6-Indazolyboronic acid
분자식: C7H7BN2O2
분자량: 161.95

이름 및 동의어

1H-Indazole-6-boronic acidRefChem:438546687-324-1885068-10-01H-Indazol-6-yl-6-boronic acid6-Indazolyboronic acid(1H-indazol-6-yl)boronic acid1H-indazol-6-ylboronic acidIndazole-6-boronic acidMFCD04972419(2H-indazol-6-yl)boronic acidSY006379

이름 더 보기

6-INDAZOLYBORONIC산6-Borono-1H-indazole6-INDAZOLYLBORONIC ACID6-(1H)INDAZOLE BORONIC ACIDB-1H-indazol-6-yl-boronic acidBoronic acid, B-1H-indazol-6-yl-

CS-00060951H-Indazole-6-boronic acid;6-Indazolyboronic acidBoronic acid, 1H-indazol-6-yl-1H-Indazole-6-boronicacid1H-indazol-6-yl-6-boronicacid6-Indazolboronic acidFT-0648262SCHEMBL2241556

데이터베이스 식별자

CAS: 885068-10-0
PubChem CID: 24728617
DTXSID: DTXSID80646440
EC Number: 687-324-1
Nikkaji: J3.445.499J

물성

구조 계산 물성

극성 표면적: 69.1 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 112 · 112-117°C
끓는 점: 457 · 457.0±37.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 8.15 · 8.15±0.30(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-2-1-5-4-9-10-7(5)3-6/h1-4,11-12H,(H,9,10)
InChIKey: ZKNLCHWRWRYPGG-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(B(O)O)=C2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29339980
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for preparation of:Bicyclic hydroxyphenylmethanone derivatives as hydroxysteroid dehydrogenase inhibitorsBisphosphonate inhibitors of human farnesyl pyrophosphate synthaseIndazolyl benzoimidazoles as PKC-ζ inhibitorsPyrazolopyrimidinamine derivatives and their tyrosine and phosphinositide kinase inhibitory activity