bis(5-bromo-1,4-dihydropyrimidin-4-one); sulfuric acid

• ChemBase ID: 68313
• Molecular Formular: C8H8Br2N4O6S
• Molecular Mass: 448.04532
• Monoisotopic Mass: 445.853129
• SMILES: c1nc(=O)c(c[nH]1)Br.c1nc(=O)c(c[nH]1)Br.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Brc1c[nH]cnc1=O.Brc1c[nH]cnc1=O
• InChI: InChI=1S/2C4H3BrN2O.H2O4S/c2*5-3-1-6-2-7-4(3)8;1-5(2,3)4/h2*1-2H,(H,6,7,8);(H2,1,2,3,4)
• InChIKey: RPCRMCXPPVJQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-bromo-1,4-dihydropyrimidin-4-one); sulfuric acid
• IUPAC Traditional name: bis(4(1H)-pyrimidinone, 5-bromo-); sulfuric acid
• Synonyms: 5-Bromo-4(3H)-pyrimidinone hemisulfate

Database IDs

• CAS Number: 97234-97-4
• PubChem SID: 162034045
• PubChem CID: 56763835

CALCULATED PROPERTIES

• Acid pKa: 7.4078336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07815616
• LogD (pH = 7.4): -0.33430582
• Log P: -0.07329238
• Molar Refractivity: 32.2685 cm^3
• Polarizability: 12.104855 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%