5,8-dibromoisoquinoline

• ChemBase ID: 92052
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: n1cc2c(ccc(c2cc1)Br)Br
• Canonical SMILES: Brc1ccc(c2c1cncc2)Br
• InChI: InChI=1S/C9H5Br2N/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
• InChIKey: KNBALCRXZUTMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dibromoisoquinoline
• IUPAC Traditional name: 5,8-dibromoisoquinoline
• Synonyms: 5,8-Dibromoisoquinoline; 5,8-Dibromoisoquinoline 98%

Database IDs

• CAS Number: 81045-39-8
• MDL Number: MFCD03109888
• PubChem SID: 162078750
• PubChem CID: 271281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2811232
• LogD (pH = 7.4): 3.2825372
• Log P: 3.2825553
• Molar Refractivity: 55.5969 cm^3
• Polarizability: 22.538214 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%