3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 232352
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(cn2)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1ncn2CCCC
• InChI: InChI=1S/C13H20N4O2/c1-3-5-7-16-9-14-11-10(16)12(18)15-13(19)17(11)8-6-4-2/h9H,3-8H2,1-2H3,(H,15,18,19)
• InChIKey: KCQXVIHJFHPNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,7-dibutyl-1H-purine-2,6-dione
• Synonyms: 3,7-Dibutyl-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD04621498
• PubChem SID: 164288262
• PubChem CID: 350767

CALCULATED PROPERTIES

• Acid pKa: 9.2669525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8784028
• LogD (pH = 7.4): 1.8726836
• Log P: 1.8784764
• Molar Refractivity: 72.6817 cm^3
• Polarizability: 26.993273 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%