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

• ChemBase ID: 81991
• Molecular Formular: C9H11BrN4O2
• Molecular Mass: 287.11324
• Monoisotopic Mass: 286.00653761
• SMILES: n1(c2c(n(c(=O)n(c2=O)C)C)nc1Br)CC
• Canonical SMILES: CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H11BrN4O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3
• InChIKey: WQTJWJGESBNSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-ethyl-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-Bromo-7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-bromo-7-ethyl-1,3-dimethyl-3,7-dihydro-1{H}-purine-2,6-dione

Database IDs

• CAS Number: 17801-69-3
• MDL Number: MFCD00525082
• PubChem SID: 162069110
• PubChem CID: 676617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8752295
• LogD (pH = 7.4): 0.8752295
• Log P: 0.8752295
• Molar Refractivity: 62.2046 cm^3
• Polarizability: 22.794968 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C
• Partition Coefficient: 0.89706

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%