4-브로모(1H)인다졸

4-bromo-1H-indazole

HCID 22352548

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 186407-74-9
표준 SMILES: Brc1cccc2[nH]ncc12
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
분자식: C7H5BrN2
평균 분자량: 197.03 g/mol
단동위원소 질량: 195.96361026

이름 및 식별자

우선 이름: 4-bromo-1H-indazole
IUPAC: 4-bromo-1H-indazole
현지명: 4-브로모(1H)인다졸
영어명: 4-Bromo-1H-indazole
분자식: C7H5BrN2
분자량: 197.03

이름 및 동의어

4-bromo-1H-indazole186407-74-9DTXSID30625169RefChem:98011DTXCID20575922803-241-74-Bromoindazole1H-Indazole, 4-bromo-4-BROMO (1H)INDAZOLEMFCD056640014-Bromo(1H)indazole4-bromo-2H-indazole

이름 더 보기

4-브로모(1H)인다졸broMo-1H-indazole4-Bromoindazole >4-BroMo-1H-indazole, 97+%4-bromo-1H-indazole￡4-Bromoindazole

CHEMBL2463934-bromanyl-1H-indazole4-bromo-indazoleKX3GM9K3FXSCHEMBL155255SCHEMBL5581824-Bromo-1H-indazole, 95%orb2940507

데이터베이스 식별자

CAS: 186407-74-9
PubChem CID: 22352548
DTXSID: DTXSID30625169
ChEMBL: CHEMBL246393
UNII: KX3GM9K3FX
EC Number: 803-241-7
Nikkaji: J2.390.678C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 165 · 165-167°
끓는 점: 333.8 · 333.8±15.0 °C(Predicted)
밀도: 1.77 · 1.770±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 에탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 12.78 · 12.78±0.40(Predicted)
색상: 회백색
InChI: InChI=1S/C7H5BrN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
SMILES: N1C2=C(C(Br)=CC=C2)C=N1

화학적 성질

brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (93.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (93.5%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2933998090
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-45
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

개요4-Bromo-1H-indazole is a derivative indazole which has a heterocyclic structure made up of benzene and pyrazole rings. Indazoles are an important class of heterocyclic compounds with a wide range of application as biologic and pharmaceutic agents. Indazole derivatives have a wide range of biological activities. For instance, indazole derivatives show vasorelaxant and anti-aggregator activities by stimulating NO release and increasing cGMP levels. Recent medical research and development studies resulted in the production of indazole derivatives for the treatment of osteoporosis, inflammatory diseases and neurodegenerative disorders. 4-bromo-1H indazole molecule is a much stronger inhibitor of 6-bromo-1H indazole and 7-bromo-1H indazole. 4-Bromo-1H-indazole may be strong inhibitor candidate for LPO and that caution should be exercised when using medicines containing indazole derivatives[1].