5-Methoxyisatin

HCID 38333CAS 39755-95-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259308

개요

5-Methoxyisatin is a member of indoles. It has a role as an anticoronaviral agent.

이름 및 식별자

우선 이름: 5-Methoxyisatin
IUPAC: 5-methoxy-1H-indole-2,3-dione
영어명: 5-Methoxyisatin
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

5-Methoxyisatin39755-95-85-Methoxy-1H-indole-2,3-dione5-methoxyindoline-2,3-dione1H-Indole-2,3-dione, 5-methoxy-5-Methoxy-indole-2,3-dioneINDOLE-2,3-DIONE, 5-METHOXY-5-Methoxyindole-2,3-dioneC7GA9U9TN1NSC 88052BRN 0139520DTXSID00192838

이름 더 보기

AKOS AU36-M1225-Methoxy-isotin5-Methoxyisatine5-Methoxyisatin>5-Methoxyisatin,98%5-methoxy-indole-3-dione5-METHOXY-2,3-INDOLINEDIONE5-methoxy-1h-indole-3-dione

NSC-88052ISATIN, 5-METHOXY-5-21-13-00116 (Beilstein Handbook Reference)RefChem:536733DTXCID401153291H-Indole-2,3-dione, 5-methoxy-(9CI)670-372-25-Methoxy-2,3-Dihydro-1H-Indole-2,3-Dione

데이터베이스 식별자

CAS: 39755-95-8
PubChem CID: 38333
DTXSID: DTXSID00192838
ChEMBL: CHEMBL222660
ChEBI: CHEBI:149863
UNII: C7GA9U9TN1
EC Number: 670-372-2
Nikkaji: J64.783G

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 251

물리화학적 성질

녹는점: 201 · 201-203°C
밀도: 1.346 · 1.346±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 9.73 · 9.73±0.20(Predicted)
색상: Orange to Amber to Dark red
수용성: 찬물에 용해됩니다.
InChI: InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C(=O)C1=O

화학적 성질

Dark red to brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 7 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

rtecs: NL7938000
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도5-Methoxyisatin is used for Pharmaceutical intermediates, a raw material used in chemical synthesis.

제조 방법 · 1건

Using water as solvent, 5-methoxyaniline reacted with chloral hydrate and hydroxylamine hydrochloride at 90 ℃ for 3.5h to obtain p-methoxyisonitrosoacetanilide in 95% yield. After hydrolysis, 5-methoxyisatin was obtained in 88% yield by cyclization at 92℃ with concentrated H2SO4 (75%).