1H-Pyrazolo[3,4-d]pyrimidin-4-amine
Grundinformationen
- CAS
2380-63-4- Standard-SMILES
Nc1ncnc2[nH]ncc12- InChIKey
LHCPRYRLDOSKHK-UHFFFAOYSA-N- Summenformel
- C5H5N5
- Durchschnittliche Molmasse
- 135,13 g/mol
- Monoisotopische Masse
- 135,05449516
Namen und Bezeichner
- Bevorzugter Name
- 1H-Pyrazolo[3,4-d]pyrimidin-4-amine
- IUPAC
- 1H-pyrazolo[3,4-d]pyrimidin-4-amine
- Englischer Name
- 4-Aminopyrazolo[3,4-d]pyrimidine
- Summenformel
- C5H5N5
- Molmasse
- 135.13
Namen und Synonyme
1H-Pyrazolo[3,4-d]pyrimidin-4-amine2380-63-44-Aminopyrazolo[3,4-d]pyrimidinePyrazoloadenine4-Amino-1H-pyrazolo[3,4-D]pyrimidine4-Aminopyrazolopyrimidine64834-00-02H-Pyrazolo[3,4-d]pyrimidin-4-amine1H-Pyrazolo[3,4-d]pyrimidin-4-ylamine4-Aminopyrazolo(3,4-d)pyrimidine4 APP8-Aza-7-deazaadenine
Weitere Namen anzeigen
4-appnsc13934-AminopyraAminopurinolTIMTEC-BB SBB004205ADENINE ANTIMETABOLITE
MFCD000056884-Aminopyrazole(3,4-d)pyrimidineNSC 13937-DEAZA-8-AZAADENINE1H-Pyrazolo(3,4-d)pyrimidin-4-amine1H-Pyrazolo(3,4-d)pyrimidine, 4-amino-1H-Pyrazolo[3,4-d]pyrimidine, 4-amino-0356MAT9LX
Datenbank-Bezeichner
- CAS
2380-63-4- PubChem CID
- 75420
- DTXSID
DTXSID3062362- ChEMBL
CHEMBL388593- UNII
- 0356MAT9LX
- EC Number
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 80,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 127
Physikochemische Eigenschaften
- Schmelzpunkt
- 325 °C · >325 °C(lit.)
- Siedepunkt
- 238.81 °C · 238.81°C (rough estimate)
- Dichte
- 1.3795 · 1.3795 (rough estimate)
- Brechungsindex
- 1.7 · 1.7000 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- soluble in DMSO
- pka
- 12.12 · 12.12±0.20(Predicted)
- Aggregatzustand
- powder to crystal
- Farbe
- White to Orange to Green
- Wasserlöslichkeit
- Insoluble in water.
- BRN
- 5824 · 5824
- InChI
- 1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
- InChIKey
- LHCPRYRLDOSKHK-UHFFFAOYSA-N
- SMILES
- Nc1ncnc2[nH]ncc12
- CAS Datenbank
- 2380 · 2380-63-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (97.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 22-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31786
Hazard Classes and CategoriesAcute Tox. 3 (97.8%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29335990
- RTECS-Nr.
- UR0717000
- risk_code
- 25-36/37/38-23/24/25
- Toxizität
- LD50 oral in rat: 141mg/kg
- hazard_code
- T
- safety_code
- 26-36/37/39-45-22-36
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information1H-Pyrazolo[3,4-d]pyrimidin-4-amine: INACTIVE
Anwendungen
Beschreibung4-aminopyrazolo[3,4-d]pyrimidine (4-APP), the isomer of adenine with the five-membered ring in the pyrazole configuration, is by far the most potent inhibitor of both enzymatic reactions catalyzed by Stx1. It is also a new type of mTOR inhibitor. The 4-aminopyrazolo[3,4-d]pyrimidines, a well-characterized class of compounds for tyrosine kinase inhibition, were used as a Src inhibitor module that blocks the adenosine binding site[1-2].
Verwenden4-Amino-1H-pyrazolo[3,4-d]pyrimidine decreases serum cholesterol markedly in rats.
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