Isoquinoline

Synonyms: 2-Azanaphthalene, "2-Benzazine", "Benzo[c]pyridine", "Isochinolin", "beta-Quinoline", "Benzo(c)pyridine", "2-Benzanine", "3,4-Benzopyridine"

Source: Isoquinoline is often found in biological natural products and utilized as a pharmacophore in drug discovery.

Identifiers:

IUPAC Name: isoquinoline
CAS Number: 119-65-3
PubChem ID: 8405
InChiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C=NC=CC2=C1

Structural Properties:

Molecular Formula: C₉H₇N
Molecular Weight: 129,160

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 10

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Evidence Supporting This Chemical as an Emerging Contaminant

Baldwin, A. K., Corsi, S. R., De Cicco, L. A., Lenaker, P. L., Lutz, M. A., Sullivan, D. J., & Richards, K. D. (2016). Organic contaminants in Great Lakes tributaries: Prevalence and potential aquatic toxicity. Science of the Total Environment, 554, 42-52.

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2D-structure

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