5-메톡시2-메틸렌

5-Methoxy-2-methylindole

HCID 70642CAS 1076-74-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2[nH]c(C)cc2c1
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

개요

5-Methoxy-2-methyl-1H-indole is a member of indoles.

이름 및 식별자

우선 이름: 5-Methoxy-2-methylindole
IUPAC: 5-methoxy-2-methyl-1H-indole
현지명: 5-메톡시2-메틸렌
영어명: 5-METHOXY-2-METHYLINDOLE
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

5-Methoxy-2-methylindole1076-74-0EINECS 214-066-5nsc 63817DTXSID20148115RefChem:536657DTXCID5070606214-066-55-Methoxy-2-methyl-1H-indole2-Methyl-5-methoxyindole1H-Indole, 5-methoxy-2-methyl-MFCD00005620

이름 더 보기

5-메톡시2-메틸렌AKOS JY20826265-Methoxy-2-methyindole5-Methoxy-2-methylindole>5-Methoxy-2-methylindole 99%5-Methoxy-2-methylindole, 99+%

Indole, 5-methoxy-2-methyl-NSC638175-methoxy-2-methyl-indoleCHEMBL4850447NSC-63817AKOS004116677NCGC00188230-02AC-23427

데이터베이스 식별자

CAS: 1076-74-0
PubChem CID: 70642
DTXSID: DTXSID20148115
ChEMBL: CHEMBL4850447
ChEBI: CHEBI:194945
EC Number: 214-066-5
Nikkaji: J113.030G

물성

구조 계산 물성

XLogP: 2
극성 표면적: 25 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 86 · 86-88 °C (lit.)
끓는 점: 145 °C · 145 °C / 1.5mmHg
밀도: 1.084 · 1.0840 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨(매우 희미한 탁도)
물리적 상태: 결정질 분말 또는 결정
산도 계수 (pKa): 17.28 · 17.28±0.30(Predicted)
색상: 흰색~밝은 베이지
InChI: InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C=C1C

화학적 성질

white to light beige crystalline powder or

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 2 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요5-methoxy-2-methylindole is a useful organic raw material. It can be used as the reactant in the preparation of indolylquinoxalines by condensation reactions, in preparation of alkylindoles via Ir-catalyzed reductive alkylation, in arylation reactions in the presence of a palladium acetate catalyst, in enantioselective Friedel-Crafts alkylation, as well as in stereo selective synthesis of cyclopentaindolones via stereoselective [3+2] cyclopentannulation. It is also employed in inhibiting the chlorinating activity of myeloperoxidase (MPO) and in the metabolic synthesis of acrylacetic acid anti-inflammatory synthesis.

용도An indole derivative shown to be an effective inhibitor of the chlorinating activity of myeloperoxidase (MPO). Used in the metabolic synthesis of arylacetic acid antiinflammatory synthesis.