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

• ChemBase ID: 249872
• Molecular Formular: C12H17ClN4O2
• Molecular Mass: 284.74198
• Monoisotopic Mass: 284.10400348
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCl)CC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CC)CCl
• InChI: InChI=1S/C12H17ClN4O2/c1-3-5-6-17-10-9(11(18)15-12(17)19)16(4-2)8(7-13)14-10/h3-7H2,1-2H3,(H,15,18,19)
• InChIKey: MUBJNOSPWBBXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324010
• PubChem SID: 164305782
• PubChem CID: 4962760

CALCULATED PROPERTIES

• Acid pKa: 9.250283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5717175
• LogD (pH = 7.4): 1.5657761
• Log P: 1.5717938
• Molar Refractivity: 72.7506 cm^3
• Polarizability: 27.051733 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%