Grundinformationen
- Standard-SMILES
Nc1cc(N)nc(N)n1- InChIKey
JTTIOYHBNXDJOD-UHFFFAOYSA-N- Summenformel
- C4H7N5
- Durchschnittliche Molmasse
- 125,13 g/mol
- Monoisotopische Masse
- 125,07014524
Namen und Bezeichner
- Bevorzugter Name
- 2,4,6-Triaminopyrimidine
- IUPAC
- pyrimidine-2,4,6-triamine
- Lokaler Name
- Pyrimidin-2,4,6-triyltriamin
- Englischer Name
- 2,4,6-Triaminopyrimidine
- Summenformel
- C4H7N5
- Molmasse
- 125.13
Namen und Synonyme
2,4,6-Triaminopyrimidine1004-38-22,4,6-PYRIMIDINETRIAMINECHEBI:39857NSC-26493D6ZP6F2ECKDTXSID3061394RefChem:82075DTXCID5032527213-720-7pyrimidine-2,4,6-triaminePyrimidine-2,4,6-triyltriamine
Weitere Namen anzeigen
TRIAMINOPYRIMIDINEAKOS UB-202162,4,6-TriaminoIFLAB-BB F1918-00506-TriaMinopyriMidine2,4,6-Traminopyrimidne2,4,6-Triaminopyrimidin2,4,6-Triamino PyridinePyrimidin-2,4,6-triamin
MFCD00006100Pyrimidine, 2,4,6-triamino-CHEMBL571518Triamino pyrimidine2,4,6-Pyrimidinetriamine; Pyrimidine, 2,4,6-triamino- (6CI,7CI,8CI); 2,4,6-Triaminopyrimidine; NSC 26493; Pyrimidine-2,4,6-triamine3AYEINECS 213-720-7NSC 26493
Datenbank-Bezeichner
- CAS
1004-38-2- PubChem CID
- 13863
- DTXSID
DTXSID3061394- ChEMBL
CHEMBL571518- ChEBI
CHEBI:39857- UNII
- D6ZP6F2ECK
- EC Number
- 213-720-7
- Nikkaji
- J146.967C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,8
- Polarare Oberfläche (TPSA)
- 104 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 85
Physikochemische Eigenschaften
- Schmelzpunkt
- 249 · 249-251 °C (lit.)
- Siedepunkt
- 222.58 °C · 222.58°C (rough estimate)
- Dichte
- 1.2938 · 1.2938 (rough estimate)
- Dampfdruck
- 0 Pa · 0Pa at 25℃
- Brechungsindex
- 1.71 · 1.7100 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- DMSO(Sparingly),Methanol(Slightly)
- Aggregatzustand
- Powder
- pka
- 6.84 · 6.84(at 20℃)
- Farbe
- Off-white to beige
- Wasserlöslichkeit
- 36.5 g/L · 36.5 g/L (20 ºC)
- BRN
- 118448 · 118448
- InChI
- 1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
- InChIKey
- JTTIOYHBNXDJOD-UHFFFAOYSA-N
- SMILES
- Nc1cc(N)nc(N)n1
- LogP
- -1.95 at · -1.95 at 25℃
- CAS Datenbank
- 1004 · 1004-38-2(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2,4,6-Pyrimidinetriamine (1004-38-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (29.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (70%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 150 reports by companies from 6 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
Regulatory InformationStatus: Active Update: 23-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26919
Hazard Classes and CategoriesSkin Irrit. 2 (30%)；Eye Irrit. 2 (30%)；STOT SE 3 (29.3%)；Aquatic Chronic 3 (70%)
Regulatorische Informationen
Regulatory InformationStatus: Active Update: 23-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26919
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29335990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information2,4,6-Pyrimidinetriamine: ACTIVE
Anwendungen
Verwenden2,4,6-Triaminopyrimidine is an organic cation used to block paracellular conductance pathways of several epithelia in the rat kidney, ultimately affecting sodium and potassium excretion.
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Ergänzende Hinweise
DefinitionChEBI: An aminopyrimidine in which a pyrimidine core carries amino substituents at positions 2, 4 and 6.
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