에틸5-벤질록시인돌-2-카르복실레이트

Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate

HCID 95721

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 37033-95-7
표준 SMILES: CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N
분자식: C18H17NO3
평균 분자량: 295.3 g/mol
단동위원소 질량: 295.1208434

이름 및 식별자

우선 이름: Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate
IUPAC: ethyl 5-phenylmethoxy-1H-indole-2-carboxylate
현지명: 에틸5-벤질록시인돌-2-카르복실레이트
영어명: ETHYL 5-BENZYLOXYINDOLE-2-CARBOXYLATE
분자식: C18H17NO3
분자량: 295.33

이름 및 동의어

37033-95-7Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylateEINECS 253-322-0NSC 30931DTXSID20190538RefChem:595608DTXCID60113029253-322-0Ethyl 5-(benzyloxy)-1H-indole-2-carboxylateEthyl 5-benzyloxyindole-2-carboxylate5-Benzyloxyindole-2-carboxylic acid ethyl esterMFCD00022702

이름 더 보기

에틸5-벤질록시인돌-2-카르복실레이트5-BzlO-ICA-OEtBUTTPARK 97\57-935-BENZYLOXYINDOLE ETHYL-2-CARBOXYLATE5-BENZYLOXYINDOLE ETHYL-2-CARBOXYLATE 97%5-(Benzyloxy)-2-(ethoxycarbonyl)-1H-indoleBENZYLOXY INDOLECARBOXYLIC ACID ETHYL ESTER

ethyl 5-phenylmethoxy-1H-indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-(phenylmethoxy)-, ethyl ester5-Benzyloxyindole-2-carboxylic acid ethylesterMFCD04378792NSC-30931AS-47522Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate #5-Benzyloxy-2-carbethoxyindole

데이터베이스 식별자

CAS: 37033-95-7
PubChem CID: 95721
DTXSID: DTXSID20190538
ChEMBL: CHEMBL4530157
UNII: U8E35U2DWT
EC Number: 253-322-0
Nikkaji: J260.724G

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 51.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 22
형식 전하: 0
복잡도: 367

물리화학적 성질

녹는점: 163 °C · 163 °C
끓는 점: 481.4 · 481.4±30.0 °C(Predicted)
밀도: 1.225 · 1.225±0.06 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Sealed in dry,2-8°C
물리적 상태: powder
산도 계수 (pKa): 14 · 14+-.0.30(Predicted)
BRN: 281129 · 281129
InChI: InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OCC3=CC=CC=C3)C=C2)C=C1C(OCC)=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)

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: 29339900
hazard_code: Xi
safety_code: 22-24/25
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for preparation of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors 1 Reactant for preparation of histamine H3 receptor inverse agonists 2 Reactant for preparation of PPAR-γ binding agents with potential application to the treatment of osteoporosis 3 Reactant for preparation of Nonpeptide glycoprotein IIB/IIIA inhibitors 4