3-benzyl-7-ethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 231442
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CC)Cc1ccccc1
• Canonical SMILES: CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C14H14N4O2/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,19,20)
• InChIKey: XEPOHOPPWDSWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-ethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-benzyl-7-ethyl-1H-purine-2,6-dione
• Synonyms: 3-Benzyl-7-ethyl-3,7-dihydro-purine-2,6-dione

Database IDs

• CAS Number: 139927-85-8
• MDL Number: MFCD03982636
• PubChem SID: 164287352
• PubChem CID: 3681703

CALCULATED PROPERTIES

• Acid pKa: 9.255215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3118838
• LogD (pH = 7.4): 1.306009
• Log P: 1.3119594
• Molar Refractivity: 74.2957 cm^3
• Polarizability: 27.362778 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%