8-chloro-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 234009
• Molecular Formular: C15H13ClN4O3
• Molecular Mass: 332.74172
• Monoisotopic Mass: 332.06761798
• SMILES: c12c(n(c(n1)Cl)CC(=O)c1ccccc1)c(=O)n(c(=O)n2C)C
• Canonical SMILES: O=C(c1ccccc1)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H13ClN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: BEJOWNALIUYQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01419646
• PubChem SID: 164289919
• PubChem CID: 774551

CALCULATED PROPERTIES

• Acid pKa: 14.96964
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6005911
• LogD (pH = 7.4): 1.6005911
• Log P: 1.6005911
• Molar Refractivity: 84.7588 cm^3
• Polarizability: 31.391739 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%