3-butyl-8-(chloromethyl)-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 249871
• Molecular Formular: C11H15ClN4O2
• Molecular Mass: 270.7154
• Monoisotopic Mass: 270.08835342
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCl)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2C)CCl
• InChI: InChI=1S/C11H15ClN4O2/c1-3-4-5-16-9-8(10(17)14-11(16)18)15(2)7(6-12)13-9/h3-6H2,1-2H3,(H,14,17,18)
• InChIKey: IDGLEPAAILVMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-8-(chloromethyl)-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-butyl-8-(chloromethyl)-7-methyl-1H-purine-2,6-dione
• Synonyms: 3-butyl-8-(chloromethyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD07323299
• PubChem SID: 164305781
• PubChem CID: 4962759

CALCULATED PROPERTIES

• Acid pKa: 9.254582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2149104
• LogD (pH = 7.4): 1.2090269
• Log P: 1.2149858
• Molar Refractivity: 68.002 cm^3
• Polarizability: 25.231236 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%