기본 정보
- 표준 SMILES
Nc1cnc2ccccc2c1- InChIKey
SVNCRRZKBNSMIV-UHFFFAOYSA-N- 분자식
- C9H8N2
- 평균 분자량
- 144.17 g/mol
- 단동위원소 질량
- 144.06874826
개요
3-Aminoquinoline is an aminoquinoline.
이름 및 식별자
- 우선 이름
- 3-Aminoquinoline
- IUPAC
- quinolin-3-amine
- 영어명
- 3-Aminoquinoline
- 분자식
- C9H8N2
- 분자량
- 144.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
580-17-6- PubChem CID
- 11375
- DTXSID
DTXSID8060379- ChEMBL
CHEMBL80298- ChEBI
CHEBI:166512- UNII
- 98OVL5K3R4
- EC Number
- 209-455-1
- Nikkaji
- J48.195E
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 38.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 91 · 91-92 °C(lit.)
- 끓는 점
- 137 °C · 137 °C / 1mmHg
- 밀도
- 1.1148 · 1.1148 (estimate)
- 굴절률
- 1.708 · 1.7080 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
- 산도 계수 (pKa)
- 4.91 · 4.91(at 20℃)
- 물리적 상태
- 결정질 분말 또는 결정
- 색상
- 흰색에서 베이지색
- 수용성
- 뜨거운 물에 약간 용해됨
- BRN
- 113317 · 113317
- InChI
- 1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2
- InChIKey
- SVNCRRZKBNSMIV-UHFFFAOYSA-N
- SMILES
- Nc1cnc2ccccc2c1
- NIST
- 3 · 3-Quinolinamine(580-17-6)
- EPA
- 3 · 3-Quinolinamine (580-17-6)
화학적 성질
beige crystals
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
CSL Reaction Information
CSL00129
3-AMINOQUINOLINE + SODIUM ETHYLXANTHATE
I was attempting to prepare 3-[ethoxy(thiocarbonyl)thio]quinoline by reacting the diazonium salt of 3-aminoquinine with potassium ethyl xanthate when an explosion occurred. Thankfully, the injury I received was minor. I was following the procedure described in the Journal of the Chemical Society, Part III [3, 2384 (1959)] on twice their scale. Jerry March's book "Advanced Organic Chemistry: Reactions, Mechanisms, Structure" (New York: John Wiley & Sons, 1992, 4th edition, page 670) lists the procedure as a customary route for the desired aryl xanthate ester and a convenient method for producing thiophenols. The same procedure is also described in "Organic Syntheses, Collective Volume III" (New York: John Wiley & Sons, page 809), which contains a cautionary note about a reported explosion, although the editors found no unusual reactivity. Since diazo esters were present, the explosion most likely resulted from the diazo ester's tendency to decompose explosively. It is unclear whether the diazo ester is a precursor of the desired product or whether the diazo ester forms through a competitive reaction. The reaction proceeded without event. But unlike the literature preparations, precipitation occurred during product extraction with diethyl ether and was isolated by filtration. A 1H NMR of the wet cake was consistent with the desired structure. The solid was air-dried overnight and weighed 17 g. The detonation occurred when a metal spatula was inserted into the solid. Related work in Tetrahedron Letters [26, 6365 (1985)] successfully demonstrated the safe preparation of diaryl sulfides. However, this was done at 25 ºC (mine at 45 ºC) with care taken to avoid heat, since a reference is cited of an explosion at 60 ºC. Also, the disappearance of the suspected diazo sulfide was monitored by thin layer chromatography, and sluggish reactions were not pushed to conversion. Instead, chromatography was used to remove any intermediates.
Explosive
M (up to 100g)
http://pubs.acs.org/cen/safety/20010709.html
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VA9622000
- ridadr
- 2811
- 독성
- mma-sat 5 mmol/plate MUREAV 187,191,87
- HS 번호
- 29334990
- risk_code
- 36/38-68-36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39-22
- 위험 등급
- IRRITANT
- F 고인화성물질
- 2-10
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도3-Aminoquinoline was used:in liquid matrix for matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) for glycopeptides, carbohydrates and phosphopeptidesin liquid matrix during novel glycan-labeling method for quantitative profiling of N-glycan by MALDI-MS analysisas derivatizing reagent for MALDI-MS analysis of oligosachharides
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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