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

• ChemBase ID: 232549
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCl)CCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CCC)CCl
• InChI: InChI=1S/C13H19ClN4O2/c1-3-5-7-18-11-10(12(19)16-13(18)20)17(6-4-2)9(8-14)15-11/h3-8H2,1-2H3,(H,16,19,20)
• InChIKey: LIGCQQYVLYWBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624256
• PubChem SID: 164288459
• PubChem CID: 3850187

CALCULATED PROPERTIES

• Acid pKa: 9.249944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.09424
• LogD (pH = 7.4): 2.0882938
• Log P: 2.0943162
• Molar Refractivity: 77.2746 cm^3
• Polarizability: 28.875084 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%