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

• ChemBase ID: 123199
• Molecular Formular: C6H5BrN4O2
• Molecular Mass: 245.0335
• Monoisotopic Mass: 243.95958742
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)Br
• Canonical SMILES: Brc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
• InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-3-methyl-1,7-dihydropurine-2,6-dione
• Synonyms: 8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione; 8-BroMo-3-Methyl-xanthine; 8-Bromo-3-methyl-xanthine; 8-Bromo-3-methyl-xanthine; 8-溴-3-甲基-3,7-二氢-嘌呤-2,6-二酮

Database IDs

• CAS Number: 93703-24-3
• MDL Number: MFCD00462528
• PubChem SID: 162217552
• PubChem CID: 1548797

CALCULATED PROPERTIES

• Acid pKa: 5.617578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13633269
• LogD (pH = 7.4): -0.79306024
• Log P: 0.07106939
• Molar Refractivity: 47.6626 cm^3
• Polarizability: 17.518377 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%