CAS 885518-49-0 methyl 6-bromo-1H-indazole-4-carboxylate (HCID 24728062)

기본 정보

CAS: 885518-49-0
표준 SMILES: COC(=O)c1cc(Br)cc2[nH]ncc12
InChIKey: FEPRHRPOKPTRQZ-UHFFFAOYSA-N
분자식: C9H7BrN2O2
평균 분자량: 255.07 g/mol
단동위원소 질량: 253.96908956

이름 및 식별자

우선 이름: methyl 6-bromo-1H-indazole-4-carboxylate
IUPAC: methyl 6-bromo-1H-indazole-4-carboxylate
현지명: 6-브로모-4-INDAZOLECARBOXYLICACIDMETHYLESTER
영어명: 6-BROMO-4-INDAZOLECARBOXYLIC ACID METHYL ESTER
분자식: C9H7BrN2O2
분자량: 255.07

이름 및 동의어

Methyl 6-bromo-1H-indazole-4-carboxylate885518-49-0DTXSID30646137RefChem:356263DTXCID10596888806-845-96-Bromo-4-indazolecarboxylic acid methyl esterMFCD077813196-bromo-1H-indazole-4-carboxylic acid methyl esterMethyl 6-bromo-(1H)-indazole-4-carboxylateSCHEMBL459193CS-B0755

이름 더 보기

6-브로모-4-INDAZOLECARBOXYLICACIDMETHYLESTERMethyl 6-bromo-(1H)-indaz...6-BroMo-1H-indazol-4-carboxylic acid Methyl ester1H-Indazole-4-carboxylic acid, 6-broMo-, Methyl ester1H-Indazole-4-carboxylic acid, 6-bromo-, methyl ester (9CI, ACI)

AKOS015898491PB25004Methyl6-bromo-1H-indazole-4-carboxylateSY015981EN300-255591Z1269147968BCP21743AM20041315

데이터베이스 식별자

CAS: 885518-49-0
PubChem CID: 24728062
DTXSID: DTXSID30646137

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 237

물리화학적 성질

끓는 점: 395.9 · 395.9±22.0 °C(Predicted)
밀도: 1.709 · 1.709±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 11.21 · 11.21±0.40(Predicted)
InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-5(10)3-8-7(6)4-11-12-8/h2-4H,1H3,(H,11,12)
InChIKey: FEPRHRPOKPTRQZ-UHFFFAOYSA-N
SMILES: N1C2=C(C(C(OC)=O)=CC(Br)=C2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 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 CategoriesAcute Tox. 4 (33.3%)

안전 데이터

HS 번호: 2933998090
risk_code: 22
hazard_code: Xn

화학 및 산업

응용 분야

용도Methyl 6-bromo-4-indazolecarboxylate is mainly used as an organic synthesis intermediate and is widely used in drug development and chemical research.