5-(1H)인다졸카르복시산메틸에스테르

Methyl 1H-indazole-5-carboxylate

HCID 22260640

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 473416-12-5
표준 SMILES: COC(=O)c1ccc2[nH]ncc2c1
InChIKey: LPLOEZPPYOSNEW-UHFFFAOYSA-N
분자식: C9H8N2O2
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.0585775

이름 및 식별자

우선 이름: Methyl 1H-indazole-5-carboxylate
IUPAC: methyl 1H-indazole-5-carboxylate
현지명: 5-(1H)인다졸카르복시산메틸에스테르
영어명: Methyl 1H-indazole-5-carboxylate
분자식: C9H8N2O2
분자량: 176.17

이름 및 동의어

Methyl 1H-Indazole-5-carboxylate473416-12-5DTXSID50624018RefChem:353497DTXCID60574772690-805-9Methyl indazole-5-carboxylate1H-Indazole-5-carboxylic acid methyl ester5-(1H)Indazole carboxylic acid methyl esterMFCD073716095-(Methoxycarbonyl)-1H-indazoleSCHEMBL348190

이름 더 보기

5-(1H)인다졸카르복시산메틸에스테르Methyl indazole-5-carboxy...5-Carboxyindazole Methyl este5-CARBOXYINDAZOLE METHYL ESTERMethyl 1H-indazol-5-carboxylate1-(1H-indazol-5-yl)propan-1-oneINDAZOLE-5-CARBOXYLIC ACID METHYL ESTER

SCHEMBL23081015SY0039011H-Indazole-5-carboxylicacid, methyl esterEN300-45128Z477281322Methyl 5-1H-indazolecarboxylate1H-Indazole-5-carboxylic acid, methyl ester2H-Indazole-5-carboxylic acid methyl ester

데이터베이스 식별자

CAS: 473416-12-5
PubChem CID: 22260640
DTXSID: DTXSID50624018
EC Number: 690-805-9
Nikkaji: J3.080.216K

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: 13
형식 전하: 0
복잡도: 208

물리화학적 성질

끓는 점: 345.2 · 345.2±15.0 °C(Predicted)
밀도: 1.324 · 1.324±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 12.81 · 12.81±0.40(Predicted)
물리적 상태: 고체
색상: 오렌지 레드
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-8-7(4-6)5-10-11-8/h2-5H,1H3,(H,10,11)
InChIKey: LPLOEZPPYOSNEW-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C(OC)=O)C=C2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

wgk: WGK 3
HS 번호: 2933998090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-(1H)INDAZOLE CARBOXYLIC ACID METHYL ESTER is a versatile compound commonly utilized in chemical synthesis as a key building block for the creation of various organic molecules.