3,4-dibromoisoquinoline

• ChemBase ID: 288797
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: Brc1c(Br)ncc2c1cccc2
• Canonical SMILES: Brc1ncc2c(c1Br)cccc2
• InChI: InChI=1S/C9H5Br2N/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-5H
• InChIKey: QEYCAHPFXWCHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromoisoquinoline
• IUPAC Traditional name: 3,4-dibromoisoquinoline
• Synonyms: 3,4-Dibromo-isoquinoline; 3,4-Dibromoisoquinoline

Database IDs

• CAS Number: 36963-44-7
• MDL Number: MFCD00234476
• PubChem SID: 180674328
• PubChem CID: 311871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.488076
• LogD (pH = 7.4): 3.4880774
• Log P: 3.4880774
• Molar Refractivity: 56.4391 cm^3
• Polarizability: 22.597347 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%