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2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline

HCID 27833
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
16357-59-8
표준 SMILES
CCOC(=O)N1c2ccccc2C=CC1OCC
InChIKey
GKQLYSROISKDLL-UHFFFAOYSA-N
분자식
C14H17NO3
평균 분자량
247.29 g/mol
단동위원소 질량
247.1208434

개요

peptide coupling reagent

이름 및 식별자

우선 이름
2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline
IUPAC
ethyl 2-ethoxy-2H-quinoline-1-carboxylate
영어명
N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline
분자식
C14H17NO3
분자량
247.29

이름 및 동의어

16357-59-8EEDQ1(2H)-QUINOLINECARBOXYLIC ACID, 2-ETHOXY-, ETHYL ESTER2-Ethoxy-1(2H)-quinolinecarboxylic acid, ethyl esterN-carbethoxy-2-ethoxy-1,2-dihydroquinolineDTXSID5087196960O971AN192-ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinolineRefChem:471395DTXCID408195772-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinolineN-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline
이름 더 보기
ETHYL 1,2-DIHYDRO-2-ETHOXY-1-QUINOLINECARBOXYLATEETHYL 2-ETHOXY-1,2-DIHYDRO-1-QUINOLINECARBOXYLATE2-Ethoxy-2H-quinoline-1-carboxylic acid ethyl esterEEDQ extrapure
ethyl 2-ethoxyquinoline-1(2H)-carboxylateethyl 2-ethoxy-2H-quinoline-1-carboxylateethyl 2-ethoxy-1,2-dihydroquinoline-1-carboxylate1-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinolineMFCD00006703MLS000069601BC 681NSC 147831

데이터베이스 식별자

CAS
16357-59-8
PubChem CID
27833
DTXSID
DTXSID50871969
ChEMBL
CHEMBL1527785
UNII
60O971AN19
EC Number
240-418-2
Nikkaji
J14.768K

물성

구조 계산 물성

XLogP
2.8
극성 표면적
38.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
18
형식 전하
0
복잡도
316

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biochemical Research
Solubility8 [ug/mL] (The mean of the results at pH 7.4)
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionOff-white powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
62 · 62-67 °C(lit.)
끓는 점
125 · 125-128 °C (0.1 mmHg)
밀도
1.1173 · 1.1173 (rough estimate)
굴절률
1.53 · 1.5300 (estimate)
인화점
125 · 125-128°C/0.1mm
저장 조건
2 · 2-8°C
용해도
클로로프롬 (약간 용해됨), 에틸아세테이트 (약간 용해됨), 메탄올 (약간 용해됨)
산도 계수 (pKa)
-1.27 · -1.27±0.40(Predicted)
물리적 상태
결정성 분말
색상
흰색에서 베이지색
수용성
불용성
Merck
14 · 14,3518

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.1% (1 of 87) of reports.

Warning

H302 (90.8%): 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 87 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses other degenerative changes to brain and effects on proteins in acute intraperitoneal studies of rats; Intraperitoneal LD50 (mouse) = 32 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (90.8%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
VB2010000
독성
mouse,LD50,intraperitoneal,32mg/kg (32mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 49, 1971.
HS 번호
29334990
risk_code
38-36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
22-24/25-36/37/39-26-36
F 고인화성물질
9-21

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 4건

Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.

Highly reactive chemicals that introduce alkyl radicals into biologically active molecules and thereby prevent their proper functioning. Many are used as antineoplastic agents, but most are very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. They have also been used as components in poison gases.

Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.

Drugs that bind to but do not activate DOPAMINE RECEPTORS, thereby blocking the actions of dopamine or exogenous agonists. Many drugs used in the treatment of psychotic disorders (ANTIPSYCHOTIC AGENTS) are dopamine antagonists, although their therapeutic effects may be due to long-term adjustments of the brain rather than to the acute effects of blocking dopamine receptors. Dopamine antagonists have been used for several other clinical purposes including as ANTIEMETICS, in the treatment of Tourette syndrome, and for hiccup. Dopamine receptor blockade is associated with NEUROLEPTIC MALIGNANT SYNDROME.

용도 및 제조

UsesUsed as a coupling agent in peptide synthesis; [Merck Index]
General Manufacturing Information1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester: ACTIVE

응용 분야

용도Peptide condensing agent with little or no racemization. Amidation coupling reagent.

상·하류 제품 정보

상류 원료

퀴놀린

관련 반응

776건
반응 기록 만들기
HRID 79561 반응식
HRID 79561반응물로uspto-grants-2014_09
HRID 79577 반응식
HRID 79577반응물로uspto-grants-2014_09
HRID 97083 반응식
HRID 97083반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97945 반응식
HRID 97945반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 103237 반응식
HRID 103237반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 110055 반응식
HRID 110055반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 116812 반응식
HRID 116812반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 128513 반응식
HRID 128513반응물로uspto-grants-1995_11
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화합물 노트

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BRN
533048 · 533048
주요 응용
펩타이드 합성
InChI
1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3
InChIKey
GKQLYSROISKDLL-UHFFFAOYSA-N
SMILES
CCOC1C=Cc2ccccc2N1C(=O)OCC
EPA
1 · 1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester (16357-59-8)

화학적 성질

White to pale yellow solid

스토리지 클래스
11 - Combustible Solids
N,N-다이메틸폼아마이드
수산화칼륨
클로로포름산에틸
삼불화붕소 디에틸 에테르
디에틸에테르
디클로로메탄
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