6-bromo-3-iodopyrazolo[1,5-a]pyrimidine

• ChemBase ID: 70742
• Molecular Formular: C6H3BrIN3
• Molecular Mass: 323.91659
• Monoisotopic Mass: 322.85550711
• SMILES: c12ncc(cn1ncc2I)Br
• Canonical SMILES: Brc1cnc2n(c1)ncc2I
• InChI: InChI=1S/C6H3BrIN3/c7-4-1-9-6-5(8)2-10-11(6)3-4/h1-3H
• InChIKey: YYRFAUZQNJMKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-iodopyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-bromo-3-iodopyrazolo[1,5-a]pyrimidine
• Synonyms: 6-Bromo-3-iodopyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 1109284-33-4
• MDL Number: MFCD18073604
• PubChem SID: 162036455
• PubChem CID: 56845243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3506637
• LogD (pH = 7.4): 2.3506696
• Log P: 2.3506696
• Molar Refractivity: 64.7589 cm^3
• Polarizability: 20.879652 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%