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

• ChemBase ID: 119373
• Molecular Formular: C7H7BrN4O2
• Molecular Mass: 259.06008
• Monoisotopic Mass: 257.97523748
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Br
• Canonical SMILES: Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: SKTFQHRVFFOHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10381-75-6
• MDL Number: MFCD00022664
• PubChem SID: 162107550
• PubChem CID: 11808

CALCULATED PROPERTIES

• Acid pKa: 5.575024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2553518
• LogD (pH = 7.4): 0.24961719
• Log P: 0.25542814
• Molar Refractivity: 51.2496 cm^3
• Polarizability: 19.293339 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 295-297°C; 299 - 301°C
• Hydrophobicity(logP): 0.929

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%
• Application(s): Cardiant

DETAILS

Toronto Research Chemicals - B688150

The active component in the diuretic Diurex.