기본 정보
- 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
이름 더 보기
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
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
- 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
안전 및 규제
GHS 분류
GHS Classification
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
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
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
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
응용 분야
용도Peptide condensing agent with little or no racemization. Amidation coupling reagent.
상·하류 제품 정보
상류 원료
공급사50 곳
관련 반응
연결된 노트
불러오는 중…