1,4-dibromoisoquinoline

• ChemBase ID: 66962
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: c1(ncc(c2ccccc12)Br)Br
• Canonical SMILES: Brc1ncc(c2c1cccc2)Br
• InChI: InChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
• InChIKey: KXAHDPKQOFASEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromoisoquinoline
• IUPAC Traditional name: 1,4-dibromoisoquinoline
• Synonyms: 1,4-Dibromoisoquinoline

Database IDs

• CAS Number: 51206-40-7
• MDL Number: MFCD00234475
• PubChem SID: 162032698
• PubChem CID: 640981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4880755
• LogD (pH = 7.4): 3.4880774
• Log P: 3.4880774
• Molar Refractivity: 56.4391 cm^3
• Polarizability: 22.594728 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%