에틸인돌-2-카르복실레이트

Ethyl indole-2-carboxylate

HCID 73125CAS 3770-50-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc2ccccc2[nH]1
InChIKey: QQXQAEWRSVZPJM-UHFFFAOYSA-N
분자식: C11H11NO2
평균 분자량: 189.21 g/mol
단동위원소 질량: 189.07897859

이름 및 식별자

우선 이름: Ethyl indole-2-carboxylate
IUPAC: ethyl 1H-indole-2-carboxylate
현지명: 에틸인돌-2-카르복실레이트
영어명: Ethyl indole-2-carboxylate
분자식: C11H11NO2
분자량: 189.21

이름 및 동의어

Ethyl indole-2-carboxylateEthyl 1H-indole-2-carboxylate2-CarbethoxyindoleIndole-2-carboxylic acid, ethyl ester1H-Indole-2-carboxylic acid ethyl ester2-EthoxycarbonylindoleUNII-WR9Y4AXI3QWR9Y4AXI3QNSC 10076DTXSID60191140EINECS 223-206-4NSC-10076

이름 더 보기

에틸인돌-2-카르복실레이트ICA-OEtTIMTEC-BB SBB003670Ethyl indole-2-carboSPECS AF-966/00545036PERINDOPRIL INTERMEDIATESETHYL 2-INDOLECARBOXYLATE

RefChem:138956DTXCID70113631Indole-2-carboxylic acid, ethyl ester (8CI)223-206-4InChI=1/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1HQQXQAEWRSVZPJM-UHFFFAOYSA-N3770-50-1Indole-2-carboxylic acid ethyl ester

데이터베이스 식별자

CAS: 3770-50-1
PubChem CID: 73125
DTXSID: DTXSID60191140
ChEMBL: CHEMBL84245
UNII: WR9Y4AXI3Q
EC Number: 223-206-4
Nikkaji: J217.667J

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 122 · 122-125 °C (lit.)
끓는 점: 324.47 °C · 324.47°C (rough estimate)
밀도: 1.1596 · 1.1596 (rough estimate)
굴절률: 1.5012 · 1.5012 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 15.01 · 15.01±0.30(Predicted)
물리적 상태: 결정 또는 결정성 분말
색상: 흰색에서 노란색으로
BRN: 146395 · 146395
InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3
InChIKey: QQXQAEWRSVZPJM-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C=C1C(OCC)=O
NIST: 1 H-indole-2-carboxylic · 1H-indole-2-carboxylic acid, ethyl ester(3770-50-1)

화학적 성질

white to yellow crystals or crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339990
safety_code: 24/25
위험 등급: IRRITANT
위험 참고 사항: Keep Cold
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

제조 방법 · 1건

Indole-2-carb-oxy-lic acid (0.50 g, 3.1 mmol) was dissolved in SOCl2 (19 ml) at 0°C. After stirring for 1 h, the solution was rotary evaporated, and the resulting oil was added to absolute ethanol (17 ml) at room temperature. After stirring overnight, the solution was vacuum filtered to yield ethyl 1H-indole-2-carboxyl-ate as a beige solid, which was recrystallized from methanol to yield 0.54 g (2.9 mmol, 93%) of the product[1].