Grundinformationen
- Standard-SMILES
Nc1cnc(Br)cn1- InChIKey
KRRTXVSBTPCDOS-UHFFFAOYSA-N- Summenformel
- C4H4BrN3
- Durchschnittliche Molmasse
- 174 g/mol
- Monoisotopische Masse
- 172,95886
Namen und Bezeichner
- Bevorzugter Name
- 2-Amino-5-bromopyrazine
- IUPAC
- 5-bromopyrazin-2-amine
- Englischer Name
- 2-Amino-5-bromopyrazine
- Summenformel
- C4H4BrN3
- Molmasse
- 174
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
59489-71-3- PubChem CID
- 599539
- DTXSID
DTXSID00344794- ChEMBL
CHEMBL4555899- EC Number
- 626-202-4
- Nikkaji
- J1.847.976A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 51,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 77
Physikochemische Eigenschaften
- Schmelzpunkt
- 113 · 113-117 °C (lit.)
- Siedepunkt
- 274.2 · 274.2±35.0 °C(Predicted)
- Dichte
- 1.844 · 1.844±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Ethanol, Ethyl Acetate, Methanol
- Aggregatzustand
- Brown Needles
- pka
- 1.66 · 1.66±0.10(Predicted)
- Farbe
- Light yellow to Brown
- InChI
- InChI=1S/C4H4BrN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)
- InChIKey
- KRRTXVSBTPCDOS-UHFFFAOYSA-N
- SMILES
- C1(N)=NC=C(Br)N=C1
- CAS Datenbank
- 59489 · 59489-71-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (94.2%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (78.8%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (78.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (19.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-36/38-43-44-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-45-36/37/39-22-36/
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Anwendungen
VerwendenUsed without prior protection of the amino group in a palladium-catalyzed cross-coupling with pyridylboronic acids leading to pyrazinylpyridines.
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