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

• ChemBase ID: 249966
• Molecular Formular: C14H21ClN4O2
• Molecular Mass: 312.79514
• Monoisotopic Mass: 312.13530361
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCl)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CCCC)CCl
• InChI: InChI=1S/C14H21ClN4O2/c1-3-5-7-18-10(9-15)16-12-11(18)13(20)17-14(21)19(12)8-6-4-2/h3-9H2,1-2H3,(H,17,20,21)
• InChIKey: DHKXEKFKILYXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07330389
• PubChem SID: 164305876
• PubChem CID: 4962824

CALCULATED PROPERTIES

• Acid pKa: 9.249931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5388086
• LogD (pH = 7.4): 2.5328622
• Log P: 2.5388849
• Molar Refractivity: 81.8756 cm^3
• Polarizability: 30.700735 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136°C
• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%