5-메톡시4-메틸렌

5-Methoxy-4-methylindole

HCID 3296242CAS 302912-21-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2[nH]ccc2c1C
InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

이름 및 식별자

우선 이름: 5-Methoxy-4-methylindole
IUPAC: 5-methoxy-4-methyl-1H-indole
현지명: 5-메톡시4-메틸렌
영어명: 5-METHOXY-4-METHYLINDOLE
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

5-Methoxy-4-methylindoleRefChem:536700623-623-55-methoxy-4-methyl-1H-indole302912-21-61H-Indole, 5-methoxy-4-methyl-MFCD018636154-Methyl-5-methoxyindole5-methoxy-4-methyl-indoleSCHEMBL1400405SCHEMBL1969418SCHEMBL9740551

이름 더 보기

5-메톡시4-메틸렌

5-Methoxy-4-Methylindole 98%DTXSID303911755-Methoxy-4-methylindole, 98%RISMXZVKSIWLMK-UHFFFAOYSA-NAKOS016014298AS-602525-methoxy-4-methyl-1H-indole - [AC80455]A12401

데이터베이스 식별자

CAS: 302912-21-6
PubChem CID: 3296242
DTXSID: DTXSID30391175
EC Number: 623-623-5
Nikkaji: J1.760.570D

물성

구조 계산 물성

XLogP: 2.4
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: 76 · 76-79 °C (lit.)
끓는 점: 303.3 · 303.3±22.0 °C(Predicted)
밀도: 1.134 · 1.134±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 17.06 · 17.06±0.30(Predicted)
InChI: 1S/C10H11NO/c1-7-8-5-6-11-9(8)3-4-10(7)12-2/h3-6,11H,1-2H3
InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]ccc2c1C

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 39 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 2. Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists 2

일반 설명5-Methoxy-4-methylindole or 5-methoxy-4-methyl-1H-indole is a substituted 1H-indole. Its efficacy as a substrate for indigoid production has been evaluated.