8-(bromomethyl)isoquinoline

• ChemBase ID: 162969
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1ccc2c(c1CBr)cncc2
• Canonical SMILES: BrCc1cccc2c1cncc2
• InChI: InChI=1S/C10H8BrN/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H,6H2
• InChIKey: HMNMLTSJDRYDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(bromomethyl)isoquinoline
• IUPAC Traditional name: 8-(bromomethyl)isoquinoline
• Synonyms: 8-Bromomethylisoquinoline; 8-(Bromomethyl)isoquinoline

Database IDs

• CAS Number: 942579-56-8
• PubChem SID: 162257104
• PubChem CID: 44119196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4271383
• LogD (pH = 7.4): 2.516486
• Log P: 2.5177875
• Molar Refractivity: 53.2017 cm^3
• Polarizability: 21.339777 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B685390

Condensed heterocyclic compound useful as DPP-IV inhibitors and their preparation.

REFERENCES

• Hartree, E.F., et al.: Anal. Biochem., 48, 422 (1972)
• Garnier, C., et al.: Eur. J. Biochem., 82, 293 (1972)
• Galanakis, D., et al.: Bioorg. Med. Chem. Lett., 14, 4231 (1972)