8-bromo-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 287027
• Molecular Formular: C5H3BrN4O2
• Molecular Mass: 231.00692
• Monoisotopic Mass: 229.94393736
• SMILES: Brc1[nH]c2[nH]c(=O)[nH]c(=O)c2n1
• Canonical SMILES: Brc1[nH]c2c(n1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C5H3BrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)
• InChIKey: ZFQWSCZYQLPFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-3,9-dihydro-1H-purine-2,6-dione
• Synonyms: 8-Bromo-1H-purine-2,6(3H,7H)-dione

Database IDs

• CAS Number: 10357-68-3
• MDL Number: MFCD02683597
• PubChem SID: 180672558
• PubChem CID: 25198

CALCULATED PROPERTIES

• Acid pKa: 8.369043
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.81716967
• LogD (pH = 7.4): 0.7789162
• Log P: 0.817686
• Molar Refractivity: 43.237 cm^3
• Polarizability: 15.755445 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%