3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 70701
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: n1(cnc2n(c(=O)[nH]c(=O)c12)C)CCC
• Canonical SMILES: CCCn1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/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)
• InChIKey: MHNVSFOURBQRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-methyl-7-propyl-1H-purine-2,6-dione
• Synonyms: 3-Methyl-7-propylxanthine; 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione; 3-Methyl-7-n-propylxanthine; 3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• CAS Number: 55242-64-3
• MDL Number: MFCD02089337
• PubChem SID: 162036414
• PubChem CID: 3314397

CALCULATED PROPERTIES

• Acid pKa: 9.275684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10993659
• LogD (pH = 7.4): 0.10433049
• Log P: 0.110008694
• Molar Refractivity: 54.2071 cm^3
• Polarizability: 19.687004 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - M326013

A xanthine derivative used in hair tonics compositions and as intermediate for vasodilator propentofylline.

REFERENCES

• Ohsaki, T., et al.: Chem. Pharma. Bull., 36, 877 (1988)