6-메톡시-1H-인돌-2-카르복실산

6-methoxy-1H-indole-2-carboxylic acid

HCID 410327CAS 16732-73-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2cc(C(=O)O)[nH]c2c1
InChIKey: XNBGANWAZJWOHS-UHFFFAOYSA-N
분자식: C10H9NO3
평균 분자량: 191.18 g/mol
단동위원소 질량: 191.05824315

이름 및 식별자

우선 이름: 6-methoxy-1H-indole-2-carboxylic acid
IUPAC: 6-methoxy-1H-indole-2-carboxylic acid
현지명: 6-메톡시-1H-인돌-2-카르복실산
영어명: 6-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID
분자식: C10H9NO3
분자량: 191.18

이름 및 동의어

6-Methoxy-1H-indole-2-carboxylic acidRefChem:543576692-318-716732-73-36-Methoxyindole-2-carboxylic acid1h-indole-2-carboxylic acid, 6-methoxy-MFCD015488236-Methoxy-1H-indole-2-carboxylic Acid; 6-Methoxy-1H-indole-2-carboxylic Acid; 6-Methoxyindole-2-carboxylic Acid; NSC 27988NSC27988BAS 06489245A1CO7Oprea1_070191

이름 더 보기

6-메톡시-1H-인돌-2-카르복실산NSC 27988AKOS JY20825596-Methoxindole-2-Carboxylic Acid6-Methoxy-1H-indole-2-carboxylic aci6-Methoxy-1H-indol-2-carboxylic acid6-Methoxyindole-2-carboxylicacid,95%Indole-2-carboxylic acid, 6-methoxy-6-Methoxyindole-2-carboxylic acid 95%

SCHEMBL335655SCHEMBL7880276SCHEMBL30189510DTXSID10328449HMS3446G14ALBB-006745BBL020243NSC-27988

데이터베이스 식별자

CAS: 16732-73-3
PubChem CID: 410327
DTXSID: DTXSID10328449
EC Number: 692-318-7
Nikkaji: J551.964K

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: 198 · 198-203℃
끓는 점: 447.6 · 447.6±25.0 °C(Predicted)
밀도: 1.381 · 1.381±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO (약간 용해됨)
산도 계수 (pKa): 4.54 · 4.54±0.30(Predicted)
물리적 상태: 고체
색상: 라이트 핑크
InChI: 1S/C10H9NO3/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h2-5,11H,1H3,(H,12,13)
InChIKey: XNBGANWAZJWOHS-UHFFFAOYSA-N
SMILES: COc1ccc2cc([nH]c2c1)C(O)=O

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 44 reports by companies from 5 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: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도• ;Reactant for demethylation reactions using ionic liquids under microwave irradiation1• ;Reactant for preparation of pyrazinoindoledione via Ugi reaction and microwave-assisted cyclization2• ;Reactant for preparation of isoquinolinecarboxamides and their derivatives as opioid receptor antagonists3• ;Synthetic intermediate for preparation of indole fatty alcohol derivatives4• ;Reactant for preparation of acylaminoalkylindoles as MT2-selective melatonin antagonists5