1H-인다졸-3-카르복실산메틸에스테르

methyl 1H-indazole-3-carboxylate

HCID 657476CAS 43120-28-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1n[nH]c2ccccc12
InChIKey: KWTCVAHCQGKXAZ-UHFFFAOYSA-N
분자식: C9H8N2O2
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.0585775

개요

1H-indazole-3-carboxylic acid methyl ester is a member of indazoles.

이름 및 식별자

우선 이름: methyl 1H-indazole-3-carboxylate
IUPAC: methyl 1H-indazole-3-carboxylate
현지명: 1H-인다졸-3-카르복실산메틸에스테르
영어명: 1H-indazole-3-carboxylic acid methyl ester
분자식: C9H8N2O2
분자량: 176.17

이름 및 동의어

methyl 1H-indazole-3-carboxylate43120-28-1DTXSID20349685RefChem:353495DTXCID60300755694-545-71H-Indazole-3-carboxylic acid methyl ester1H-Indazole-3-carboxylic acid, methyl esterINDAZOLE-3-CARBOXYLIC ACID METHYL ESTERMFCD01138133methyl1H-indazole-3-carboxylateSMR000038274

이름 더 보기

1H-인다졸-3-카르복실산메틸에스테르TIMTEC-BB SBB009999Lonidamine Impurity 1Methyl 1H-indazole-3-carb...Methyl 3-indole-3-carboxylateMETHYL INDAZOLYL-3-CARBOXYLATE1h-indazole-3-methyl carboxylate

MLS000037996methyl-1H-indazole-3-carboxylateAKOS003239708AKOS017259738SS-46393-INDAZOLECARBOXYLIC ACID METHYL ESTERmethyl indazole-3-carboxylate1H-Indazole-3-carboxylic acid methyl ester;Methyl 1H-indazole-3-carboxylate;Methyl indazolyl-3-carboxylate

데이터베이스 식별자

CAS: 43120-28-1
PubChem CID: 657476
DTXSID: DTXSID20349685
ChEMBL: CHEMBL1558246
ChEBI: CHEBI:119835
EC Number: 694-545-7
Nikkaji: J782.362B

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 208

물리화학적 성질

녹는점: 162 · 162-163℃
끓는 점: 345.2 · 345.2±15.0 °C(Predicted)
밀도: 1.324 · 1.324
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 11.93 · 11.93±0.40(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C9H8N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3,(H,10,11)
InChIKey: KWTCVAHCQGKXAZ-UHFFFAOYSA-N
SMILES: COC(=O)c1n[nH]c2ccccc12

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.6%): 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 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

안전 데이터

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

화학 및 산업

응용 분야 · 1건

용도Indazole-3-carboxylic Acid Methyl Ester has potential as application of N-benzoylindazole derivatives and analogues as inhibitors of human neutrophil elastase. Also used in the preparation of indazole-pyridine based protain kinase/Akt inhibitors.