1,3-dibromoisoquinoline

• ChemBase ID: 67007
• Molecular Formular: C9H5Br2N
• Molecular Mass: 286.9507
• Monoisotopic Mass: 284.87887317
• SMILES: c1(nc(cc2ccccc12)Br)Br
• Canonical SMILES: Brc1cc2ccccc2c(n1)Br
• InChI: InChI=1S/C9H5Br2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
• InChIKey: JXDSEHLVLUASEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromoisoquinoline
• IUPAC Traditional name: 1,3-dibromoisoquinoline
• Synonyms: 1,3-Dibromoisoquinoline

Database IDs

• CAS Number: 53987-60-3
• MDL Number: MFCD00234474
• PubChem SID: 162032743
• PubChem CID: 640976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6935995
• LogD (pH = 7.4): 3.6935995
• Log P: 3.6935995
• Molar Refractivity: 57.2813 cm^3
• Polarizability: 22.640226 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%