Grundinformationen
- Standard-SMILES
c1cnccn1- InChIKey
KYQCOXFCLRTKLS-UHFFFAOYSA-N- Summenformel
- C4H4N2
- Durchschnittliche Molmasse
- 80,09 g/mol
- Monoisotopische Masse
- 80,03744813
Überblick
Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
Namen und Bezeichner
- Bevorzugter Name
- Pyrazine
- IUPAC
- pyrazine
- Lokaler Name
- Pyrazin
- Englischer Name
- Pyrazine
- Summenformel
- C4H4N2
- Molmasse
- 80.09
Namen und Synonyme
PYRAZINE290-37-91,4-Diazinep-DiazineParadiazinePiazine1,4-Diazabenzenepyrazin1,4-DiazinDTXSID8049410NSC-400221FEMA NO. 4015
Weitere Namen anzeigen
PyBOFEMA 40151,4-PyrazinePyrazine>
2JKE371789CHEMBL15797CHEBI:30953RefChem:1113271206-027-6MFCD00006122pyrazine phase IVpyrazine phase III
Datenbank-Bezeichner
- CAS
290-37-9- PubChem CID
- 9261
- DTXSID
DTXSID8049410- ChEMBL
CHEMBL15797- ChEBI
CHEBI:30953- UNII
- 2JKE371789
- EC Number
- 206-027-6
- Nikkaji
- J2.569K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 25,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 26,5
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Pyrazines
SpringerMaterials PropertiesSchoenflies notation
LogP
-0.26
-0.05
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
freely soluble in water, organic solvents
very soluble (in ethanol)
Boiling Point
115.00 to 116.00 °C. @ 760.00 mm Hg
115-118 °C
Melting Point54 - 56 °C
Physical Description
Solid with a strong odor like pyridine; [Merck Index] White crystalline solid with a strong odor; [Alfa Aesar MSDS]
Solid
deliquescent crystals or wax-like solid with a pungent, sweet, corn-like, nutty odour
Ionization Efficiency
Positive
0.17
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 50 · 50-56 °C (lit.)
- Siedepunkt
- 115 · 115-116 °C (lit.)
- Dichte
- 1.031 g/mL · 1.031 g/mL at 25 °C (lit.)
- Brechungsindex
- 1.5235 · 1.5235
- FEMA
- 4015 · 4015 | PYRAZINE
- Flammpunkt
- 132 °F · 132 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- SOLUBLE
- pka
- 0.65 · 0.65(at 27℃)
- Aggregatzustand
- Crystals
- Farbe
- White
- Wichte
- 1.031 · 1.031
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. pungent sweet corn like roasted hazelnut barly
- Geruchsart
- nutty
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- SOLUBLE
- Merck
- 14 · 14,7957
- JECFA Number
- 951 · 951
- BRN
- 103905 · 103905
- Dielectric constant
- 2.8 · 2.7999999999999998
- Stabilität
- Stable. Highly flammable. Incompatible with acids, oxidizing agents.
- InChI
- 1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
- InChIKey
- KYQCOXFCLRTKLS-UHFFFAOYSA-N
- SMILES
- c1cnccn1
- LogP
- -0.26 · -0.26
- CAS Datenbank
- 290 · 290-37-9(CAS DataBase Reference)
- NIST chemische Informationen
- Pyrazine(290-37-9)
- EPA chemische Informationen
- Pyrazine (290-37-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H225 (47.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 165 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Pyrazine
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pyrazine: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 2,730 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (47.9%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29339990
- RTECS-Nr.
- UQ2015000
- risk_code
- 36/37/38-11
- hazard_code
- Xi,F
- safety_code
- 26-36-16
- hazard_class
- 4.1
- packing_group
- III
- Speicherklasse
- 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- Flam. Sol. 1
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPyrazine: ACTIVE
Anwendungen
OccurrencePyrazine has been detected in several food products including papayas, asparagus, peanuts, popcorn, soybeans, corn, French fries, bread, cheese, milk, eggs (boiled), chicken (fried), beef (cooked), shrimp, clams, beer, sherry, malt, coffee and tea (green).
VerwendenPyrazine is used as a flavoring agent. It serves as a component of some herbs in traditional Chinese medicine. It is employed as pharmaceutical intermediates, perfume intermediates and involved in the preparation of other chemicals. In addition to this, it is used in the production of pyrazine 1-oxide.
Darstellung
synthetischePrepared by cyclization of α-amino ketones, which were produced by the reduction of isonitroso ketones to yield the dihydropyrazines, which are dehydrogenated with mercury(I) oxide or copper(II) sulfate or sometimes with atmospheric oxygen.
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Ergänzende Hinweise
Definitionpyrazine: An unsaturated heterocycliccompound having two nitrogenatoms in a six-membered ring,C4H4N2; r.d. 1.03; m.p. 52°C; b.p.115°C. Pyrazine is a symmetric diazine.
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