7-브로모-1H-인다졸

7-Bromo-1H-indazole

HCID 20323899

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 53857-58-2
표준 SMILES: Brc1cccc2cn[nH]c12
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
분자식: C7H5BrN2
평균 분자량: 197.03 g/mol
단동위원소 질량: 195.96361

이름 및 식별자

우선 이름: 7-Bromo-1H-indazole
IUPAC: 7-bromo-1H-indazole
현지명: 7-브로모-1H-인다졸
영어명: 7-Bromo-1H-indazole
분자식: C7H5BrN2
분자량: 197.03

이름 및 동의어

7-bromo-1H-indazole53857-58-2RefChem:105865640-934-17-Bromo-2H-indazole7-Bromoindazole845751-59-9MFCD07371564MFCD23134611CHEMBL439566SCHEMBL1855857DTXSID40968630

이름 더 보기

7-브로모-1H-인다졸T56 BMNJ IE7-Bromo-1H-indazole 97%Ethanol,2-[[(9-methoxyphenyl)methyl]amino]-4-amino-3-(3,4,9-trimethoxyphenyl)butanoicacid

BDBM50209239PD183079EN300-1217141H-Indazole, 7-bromo-BCP001081H-IndazA9150377-Bromo-1H-indazole, 97%

데이터베이스 식별자

CAS: 53857-58-2
PubChem CID: 20323899
DTXSID: DTXSID40968630
ChEMBL: CHEMBL439566
EC Number: 640-934-1

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: 126 · 126-130 °C
끓는 점: 333.8 · 333.8±15.0 °C(Predicted)
밀도: 1.77 · 1.770±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 11.82 · 11.82±0.40(Predicted)
색상: 노란색
InChI: 1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
SMILES: Brc1cccc2cn[nH]c12

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Skin Irrit. 2 (13.3%)；Eye Irrit. 2A (13.3%)；STOT SE 3 (13.3%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 22
hazard_code: Xn
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도7-Bromo-1H-indazole serves as a starting material for the synthesis of 1H-indazole-7-carboxylic acid via lithiation followed by carbon dioxide addition[4]. The compound acts as an inhibitor of human serum paraoxonase 1 (hPON1) activity in vitro, with molecular docking studies assessing its binding mechanisms within the enzyme's active site[5].