HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 1917Erstellt: 27. Oktober 2026
8-Cyclopentyltheophylline
CPT · 8-CPT · PD-116600 · CPT, NSC 101806 · 8-CYCLOPENTYLTHEOPHYLLINE · 8-cyclopentyl-theophyllin · CPT, 8-Cyclopentyltheophylline · 8-Cyclopentyltheophylline, CPT
https://huagongshe.com/de/chemical/1917
Identifikatoren & physikalische Daten
| CAS No. | 35873-49-5 |
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| Summenformel | C12H16N4O2 |
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| Durchschnittliche Molmasse | 248,28 g/mol |
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| Monoisotopische Masse | 248,12732577 g/mol |
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| SMILES | Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O |
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| InChIKey | SCVHFRLUNIOSGI-UHFFFAOYSA-N |
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| PubChem CID | 1917 |
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| ChEMBL | CHEMBL106265 |
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| ChEBI | CHEBI:109538 |
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| DTXSID | DTXSID70189432 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
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| Polarare Oberfläche (TPSA) | 69,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 18 |
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| Formalladung | 0 |
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| Komplexität | 380 |
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| Löslichkeit | >37.2 [ug/mL] (The mean of the results at pH 7.4)H2O: <0.28 mg/mL, slightly solubleSoluble in 0.1M NaOH. Slightly soluble in water. Also soluble in DMSO at 16mg/ml at 60°C. |
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| Collision Cross Section | 148.92 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]156.4 Ų [M+H]+ [CCS Type: TW160.81 Ų [M+K]+ [CCS Type: TW158.6 Ų [M+H]+ [CCS Type: TW |
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| Schmelzpunkt | 250-252°C |
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| Siedepunkt | 513.1±42.0 °C(Predicted) |
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| Dichte | 1.332±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | -20°C Freezer |
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| Aggregatzustand | crystalline |
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| pKa (Säurekonstante) | 8.91±0.70(Predicted) |
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| Farbe | white or off-white |
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| Stabilität | Store in freezerSolutions at 4°C stable for several days |
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| InChI | 1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14) |
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| InChIKey | SCVHFRLUNIOSGI-UHFFFAOYSA-N |
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| SMILES | CN1C(=O)N(C)c2nc([nH]c2C1=O)C3CCCC3 |
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Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339900 |
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| RTECS-Nr. | XH5093600 |
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| Toxizität | mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971. |
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| Lagerklasse | 11 - Combustible Solids |
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