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

• ChemBase ID: 262335
• Molecular Formular: C8H9ClN4O2
• Molecular Mass: 228.63566
• Monoisotopic Mass: 228.04140323
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(c(n2)CCl)C
• Canonical SMILES: ClCc1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H9ClN4O2/c1-12-4(3-9)10-6-5(12)7(14)11-8(15)13(6)2/h3H2,1-2H3,(H,11,14,15)
• InChIKey: GCLQLVWIIZDYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913136
• PubChem SID: 164318245
• PubChem CID: 271288

CALCULATED PROPERTIES

• Acid pKa: 9.263299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10898718
• LogD (pH = 7.4): -0.11475445
• Log P: -0.108913116
• Molar Refractivity: 54.1284 cm^3
• Polarizability: 19.790638 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -0.11

Product Information

• Purity: 95%