8-Cyclopentyltheophylline

HCID 1917

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Grundinformationen

CAS: 35873-49-5
Standard-SMILES: Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Summenformel: C12H16N4O2
Durchschnittliche Molmasse: 248,28 g/mol
Monoisotopische Masse: 248,12732577

Namen und Bezeichner

Bevorzugter Name: 8-Cyclopentyltheophylline
IUPAC: 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
Englischer Name: 8-Cyclopentyl-1,3-dimethylxanthine
Summenformel: C12H16N4O2
Molmasse: 248.28

Namen und Synonyme

8-Cyclopentyl-1,3-dimethylxanthine35873-49-58-cyclopentyltheophylline8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione1,3-dimethyl-8-cyclopentylxanthineU7PWT4CPL5PD-116600DTXSID701894321H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl-NSC-1018068-CPDMXPD 116600

Weitere Namen anzeigen

CPT8-CPTCPT, NSC 1018068-cyclopentyl-theophyllinCPT, 8-Cyclopentyltheophylline8-Cyclopentyltheophylline, CPT8-Cyclopentyl-1,3-dimethylxanthine, 10 mM in DMSO

RefChem:914544PD-116,6001,3-CPTDTXCID001119238-Cyclopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneCHEMBL1062658-Cyclopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-Cyclopentyl theophylline

Datenbank-Bezeichner

CAS: 35873-49-5
PubChem CID: 1917
DTXSID: DTXSID70189432
ChEMBL: CHEMBL106265
ChEBI: CHEBI:109538
UNII: U7PWT4CPL5
Nikkaji: J48.722H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 69,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 380

Experimentelle und physikochemische Eigenschaften

Solubility>37.2 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section · 2 Einträge

148.92 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；156.4 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；160.81 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

158.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 250 · 250-252°C
Siedepunkt: 513.1 · 513.1±42.0 °C(Predicted)
Dichte: 1.332 · 1.332±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: 2 O: · H2O: <0.28 mg/mL, slightly soluble
Aggregatzustand: crystalline
pka: 8.91 · 8.91±0.70(Predicted)
Farbe: white or off-white
Wasserlöslichkeit: 0.1 M · Soluble in 0.1M NaOH. Slightly soluble in water. Also soluble in DMSO at 16mg/ml at 60°C.
Stabilität: 4 °C · Store in freezer; Solutions at 4°C stable for several days
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)
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
SMILES: CN1C(=O)N(C)c2nc([nH]c2C1=O)C3CCCC3

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
hs_code: 29339900
RTECS-Nr.: XH5093600
Toxizität: mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.
Speicherklasse: 11 - Combustible Solids