8-chloro-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 262528
• Molecular Formular: C7H7ClN4O2
• Molecular Mass: 214.60908
• Monoisotopic Mass: 214.02575316
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)C)Cl
• Canonical SMILES: Cn1c(Cl)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C7H7ClN4O2/c1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13/h1-2H3,(H,10,13,14)
• InChIKey: VCVIDOJQNAGADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00224907
• PubChem SID: 164318438
• PubChem CID: 1074065

CALCULATED PROPERTIES

• Acid pKa: 9.261907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14461839
• LogD (pH = 7.4): 0.1388327
• Log P: 0.14469267
• Molar Refractivity: 49.9604 cm^3
• Polarizability: 18.114527 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%