메틸6-메톡시-1H-인돌-2-카르복실레이트

Methyl-6-methoxy-2-indolecarboxylate

HCID 688173CAS 98081-83-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc2ccc(OC)cc2[nH]1
InChIKey: OPUUCOLVBDQWEY-UHFFFAOYSA-N
분자식: C11H11NO3
평균 분자량: 205.21 g/mol
단동위원소 질량: 205.07389321

이름 및 식별자

우선 이름: Methyl-6-methoxy-2-indolecarboxylate
IUPAC: methyl 6-methoxy-1H-indole-2-carboxylate
현지명: 메틸6-메톡시-1H-인돌-2-카르복실레이트
영어명: METHYL 6-METHOXY-1H-INDOLE-2-CARBOXYLATE
분자식: C11H11NO3
분자량: 205.21

이름 및 동의어

Methyl-6-methoxy-2-indolecarboxylateRefChem:818473835-604-0methyl 6-methoxy-1H-indole-2-carboxylate98081-83-5Methyl 6-methoxy-2-indolecarboxylate6-methoxy-1H-indole-2-carboxylic acid methyl estermethyl 6-methoxyindole-2-carboxylateMFCD001343016-Methoxyindole-2-carboxylic acid methyl ester1H-Indole-2-carboxylic acid, 6-methoxy-, methyl esterMethyl 6-methoxy-indole-2-carboxylate

이름 더 보기

메틸6-메톡시-1H-인돌-2-카르복실레이트AKOS JY20833176-Methoxy-2-indolecarboxylateMethyle6-methoxy-2-indolecarboxylate6-methoxy-3-methyl-1H-indole-2-carboxylateMETHYL 6-METHOXY-2-INDOLECARBOXYLATE, 99 %6-methoxyindole-2-carboxylate methyl ester

2-Methoxycarbonyl-6-methoxyindoleAKOS000123977BP-12482CS-0067142Methyl 6-(methyloxy)-1H-indole-2-carboxylateSCHEMBL216170F2158-0618orb3022787

데이터베이스 식별자

CAS: 98081-83-5
PubChem CID: 688173
DTXSID: DTXSID20350812
EC Number: 835-604-0
Nikkaji: J707.954K

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 51.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 244

물리화학적 성질

녹는점: 117 · 117-119 °C(lit.)
끓는 점: 370.1 · 370.1±22.0 °C(Predicted)
밀도: 1.253 · 1.253±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 15.2 · 15.20±0.30(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChI: InChI=1S/C11H11NO3/c1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8/h3-6,12H,1-2H3
InChIKey: OPUUCOLVBDQWEY-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(OC)=C2)C=C1C(OC)=O

화학적 성질

Pale pink crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): 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 (33.3%)

안전 데이터

wgk: 3
HS 번호: 29339980
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 6-methoxy-2-indolecarboxylate is suitable for use in the production of dyes by Escherichia coli expressing naphthalene dioxygenase (NDO) and toluene dioxygenase (TDO). It is also suitable for use in the production of dyes by Escherichia coli expressing multicomponent phenol hydroxylase (mPH) from Pseudomonas sp. strains KL33 and KL28.