3-Methyl-7-propylpurine-2,6-dione

HCID 3314397CAS 55242-64-3

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Grundinformationen

Standard-SMILES: CCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: MHNVSFOURBQRPK-UHFFFAOYSA-N
Summenformel: C9H12N4O2
Durchschnittliche Molmasse: 208,22 g/mol
Monoisotopische Masse: 208,09602564

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-7-propylpurine-2,6-dione
IUPAC: 3-methyl-7-propylpurine-2,6-dione
Englischer Name: 3-Methyl-7-propylxanthine
Summenformel: C9H12N4O2
Molmasse: 208.22

Namen und Synonyme

3-methyl-7-propylpurine-2,6-dioneMHNVSFOURBQRPK-UHFFFAOYSA-RefChem:504064611-243-2InChI=1/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)3-Methyl-7-propylxanthine55242-64-33-methyl-7-propyl-purine-2,6-dione3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-Methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dioneMFCD020893373-METHYL-7-PROPYL-2,6-DIHYDROXYPURINE

Weitere Namen anzeigen

SALOR-INT L305979-1EA3-Methyk-7-propylxanthine3-Methyl-7-n-propylxanthine3-Methyl-7-propylxanthine>3-methyl-7-propylpurine-2,6-dione2-hydroxy-3-methyl-7-propyl-1,2-dihydropurin-6-one1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-propyl-

ChemDiv2_0085357UM3-methyl-7-propyl-xanthineOprea1_0997603-methyl-7-pro-pyl-xanthineSCHEMBL1495090DTXSID50391374MHNVSFOURBQRPK-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 55242-64-3
PubChem CID: 3314397
DTXSID: DTXSID50391374
EC Number: 611-243-2
Nikkaji: J2.646.360B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 67,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 294

Physikochemische Eigenschaften

Schmelzpunkt: 250 · 250-252 °C
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Very Slightly, Heated, Sonicated), DMSO (Slightly, Heated, Sonicated
Aggregatzustand: Solid
pka: 9.91 · 9.91±0.70(Predicted)
Farbe: White to Pale Yellow
CAS Datenbank: 55242 · 55242-64-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsdaten

hs_code: 29339900

Chemie und Industrie

Anwendungen

VerwendenA xanthine derivative, 3-Methyl-7-propylxanthine can be used in hair tonics compositions and as intermediate for vasodilator propentofylline.