5-메톡시인돌-2-카복실산

5-Methoxyindole-2-carboxylic acid

HCID 20401CAS 4382-54-1

기본 정보

표준 SMILES: COc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: YEBJVSLNUMZXRJ-UHFFFAOYSA-N
분자식: C10H9NO3
평균 분자량: 191.18 g/mol
단동위원소 질량: 191.05824315

개요

5-methoxyindole-2-carboxylic acid is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor, a hypoglycemic agent and a plant metabolite. It is an aromatic ether and an indolecarboxylic acid.

이름 및 식별자

우선 이름: 5-Methoxyindole-2-carboxylic acid
IUPAC: 5-methoxy-1H-indole-2-carboxylic acid
현지명: 5-메톡시인돌-2-카복실산
영어명: 5-METHOXYINDOLE-2-CARBOXYLIC ACID
분자식: C10H9NO3
분자량: 191.18

이름 및 동의어

5-Methoxyindole-2-carboxylic acid4382-54-15-Methoxy-1H-indole-2-carboxylic acidINDOLE-2-CARBOXYLIC ACID, 5-METHOXY-NSC 30927EINECS 224-487-6AFK8L54HA2NSC-30927CHEBI:133222DTXSID401959445-Methoxy-2-indolateRefChem:103063

이름 더 보기

5-메톡시인돌-2-카복실산5-MeO-ICAAKOS JY2083529TIMTEC-BB SBB0036355-METHOXYINDOL-2-CARBOXYLIC ACID5-methoxy-indole-2-carboxylicaci5-methoxy-2-indolecarboxylicacid5-Methoxy-2-indolecarboxylic acid

5-Methoxy-2-indolecarboxylate5-Methoxyindole-2-carboxylateDTXCID80101847DTXCID80118435224-487-61H-Indole-2-carboxylic acid, 7-methoxy-24610-33-1DTXSID50179356

데이터베이스 식별자

CAS: 4382-54-1
PubChem CID: 20401
DTXSID: DTXSID40195944
ChEMBL: CHEMBL23961
ChEBI: CHEBI:133222
UNII: AFK8L54HA2
EC Number: 224-487-6
Nikkaji: J41.036E

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 62.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 231

물리화학적 성질

녹는점: 199 · 199-201 °C (lit.)
끓는 점: 326.92 °C · 326.92°C (rough estimate)
밀도: 1.2722 · 1.2722 (rough estimate)
굴절률: 1.531 · 1.5310 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 4.38 · 4.38±0.30(Predicted)
물리적 상태: 가루
색상: 연한 노란색에서 갈색을 띤다.
BRN: 157478 · 157478
InChI: InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey: YEBJVSLNUMZXRJ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C=C1C(O)=O

화학적 성질

LIGHT YELLOW TO BROWNISH POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 (50%)

안전 데이터

wgk: 3
rtecs: NL6005000
HS 번호: 29339900
safety_code: 22-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Methoxyindole-2-carboxylic Acid is a very useful synthetic intermediate. It is a reactant used to prepare anticancer agents, Indoleamine 2,3-dioxygenase (IDO) inhibitors, and potent antitumor bifunctional DNA alkylating agents.