bis(6-bromoquinoline); sulfuric acid

• ChemBase ID: 293237
• Molecular Formular: C18H14Br2N2O4S
• Molecular Mass: 514.18776
• Monoisotopic Mass: 511.90410194
• SMILES: Brc1ccc2ncccc2c1.Brc1ccc2ncccc2c1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Brc1ccc2c(c1)cccn2.Brc1ccc2c(c1)cccn2
• InChI: InChI=1S/2C9H6BrN.H2O4S/c2*10-8-3-4-9-7(6-8)2-1-5-11-9;1-5(2,3)4/h2*1-6H;(H2,1,2,3,4)
• InChIKey: FKKDZNQCLIGYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(6-bromoquinoline); sulfuric acid
• IUPAC Traditional name: bis(6-bromoquinoline); sulfuric acid
• Synonyms: Bis(6-Bromoquinoline)sulfate

Database IDs

• CAS Number: 1072944-78-5
• MDL Number: MFCD11053877
• PubChem SID: 180678768
• PubChem CID: 46738998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8947046
• LogD (pH = 7.4): 2.8995905
• Log P: 2.8996532
• Molar Refractivity: 47.6021 cm^3
• Polarizability: 19.609472 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%