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

• ChemBase ID: 249954
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c12c(c(=O)[nH]c(=O)n1Cc1ccccc1)n(c(n2)CCl)CCCC
• Canonical SMILES: CCCCn1c(CCl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C17H19ClN4O2/c1-2-3-9-21-13(10-18)19-15-14(21)16(23)20-17(24)22(15)11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,20,23,24)
• InChIKey: BZKGONQOWRKCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329995
• PubChem SID: 164305864
• PubChem CID: 4962810

CALCULATED PROPERTIES

• Acid pKa: 9.237856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9393804
• LogD (pH = 7.4): 2.9332678
• Log P: 2.939459
• Molar Refractivity: 92.6146 cm^3
• Polarizability: 34.725613 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.245

Product Information

• Purity: 95%