8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 255015
• Molecular Formular: C8H9ClN4O2
• Molecular Mass: 228.63566
• Monoisotopic Mass: 228.04140323
• SMILES: c12c(n(c(=O)n(c1=O)C)C)[nH]c(n2)CCl
• Canonical SMILES: ClCc1nc2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C8H9ClN4O2/c1-12-6-5(10-4(3-9)11-6)7(14)13(2)8(12)15/h3H2,1-2H3,(H,10,11)
• InChIKey: HJSGELSOSFEWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(chloromethyl)-1,3-dimethyl-9H-purine-2,6-dione
• Synonyms: 8-(chloromethyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD09971380
• PubChem SID: 164310925
• PubChem CID: 152105

CALCULATED PROPERTIES

• Acid pKa: 10.674593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14829746
• LogD (pH = 7.4): -0.14843403
• Log P: -0.14823043
• Molar Refractivity: 52.8187 cm^3
• Polarizability: 19.864357 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%