bis(5-bromo-3,4-dihydropyrimidin-4-one); sulfuric acid

• ChemBase ID: 287682
• Molecular Formular: C8H8Br2N4O6S
• Molecular Mass: 448.04532
• Monoisotopic Mass: 445.853129
• SMILES: O=c1[nH]cncc1Br.O=c1[nH]cncc1Br.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Brc1cnc[nH]c1=O.Brc1cnc[nH]c1=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-3,4-dihydropyrimidin-4-one); sulfuric acid
• IUPAC Traditional name: bis(5-bromo-3H-pyrimidin-4-one); sulfuric acid
• Synonyms: 5-Bromopyrimidin-4(3H)-one sulfate(2:1)

Database IDs

• CAS Number: 97234-97-4
• MDL Number: MFCD13195360
• PubChem SID: 180673213
• PubChem CID: 56763835

CALCULATED PROPERTIES

• Acid pKa: 10.37938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2677051
• LogD (pH = 7.4): 0.2673077
• Log P: 0.26771092
• Molar Refractivity: 32.4685 cm^3
• Polarizability: 12.10484 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%