Grundinformationen
- Standard-SMILES
CCOC(=O)N1c2ccccc2C=CC1OCC- InChIKey
GKQLYSROISKDLL-UHFFFAOYSA-N- Summenformel
- C14H17NO3
- Durchschnittliche Molmasse
- 247,29 g/mol
- Monoisotopische Masse
- 247,1208434
Überblick
peptide coupling reagent
Namen und Bezeichner
- Bevorzugter Name
- 2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline
- IUPAC
- ethyl 2-ethoxy-2H-quinoline-1-carboxylate
- Lokaler Name
- Ethyl-N-(2-ethoxy-1,2-dihydrochinolin)carboxylat
- Englischer Name
- N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline
- Summenformel
- C14H17NO3
- Molmasse
- 247.29
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
16357-59-8- PubChem CID
- 27833
- DTXSID
DTXSID50871969- ChEMBL
CHEMBL1527785- UNII
- 60O971AN19
- EC Number
- 240-418-2
- Nikkaji
- J14.768K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 38,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 316
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 62 · 62-67 °C(lit.)
- Siedepunkt
- 125 · 125-128 °C (0.1 mmHg)
- Dichte
- 1.1173 · 1.1173 (rough estimate)
- Brechungsindex
- 1.53 · 1.5300 (estimate)
- Flammpunkt
- 125 · 125-128°C/0.1mm
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chlorofrom (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- -1.27 · -1.27±0.40(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to beige
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,3518
- BRN
- 533048 · 533048
- Major Application
- peptide synthesis
- 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
- CAS Datenbank
- 16357 · 16357-59-8(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester (16357-59-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
Sicherheitsdaten
- F
- 9-21
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29334990
- RTECS-Nr.
- VB2010000
- risk_code
- 38-36/37/38-20/21/22
- Toxizität
- mouse,LD50,intraperitoneal,32mg/kg (32mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 49, 1971.
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-36/37/39-26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
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.
Verwendung und Herstellung
Anwendungen
VerwendenPeptide condensing agent with little or no racemization. Amidation coupling reagent.
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