CAS 1613-37-2

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Also known as: Quinoline-n-oxide, 1613-37-2, Quinoline n-oxide, 1-oxidoquinolin-1-ium, Quinoline, 1-oxide, Quinoline oxide

Molecular Formula

C₉H₇NO

Molecular Weight

145.16 g/mol

InChI Key

GIIWGCBLYNDKBO-UHFFFAOYSA-N

1 2D Structure

CAS 1613-37-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-oxidoquinolin-1-ium

2.1.2 InChI

InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

2.1.3 InChI Key

GIIWGCBLYNDKBO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=CC=[N+]2[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Quinoline-n-oxide

2. 1613-37-2

3. Quinoline N-oxide

4. 1-oxidoquinolin-1-ium

5. Quinoline, 1-oxide

6. Quinoline Oxide

7. Quinolin-1-ium-1-olate

8. Mfcd00006737

9. Quinoline1-oxide

10. Quinoline-1-oxide

11. 1-oxido-quinolin-1-ium

12. 1-oxidanidylquinolin-1-ium

13. Schembl9531

14. Chembl189783

15. Dtxsid00167107

16. Chebi:181573

17. Zinc157019

18. Baa61337

19. Akos000279068

20. Gs-6743

21. Sb67448

22. Sy059745

23. Db-043486

24. Ft-0633705

25. Q0072

26. Q0104

27. H10194

28. A810250

29. Ac-907/25005594

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₇NO
Molecular Weight	145.16 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	145.052763847 g/mol
Monoisotopic Mass	145.052763847 g/mol
Topological Polar Surface Area	25.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

Quinoline 1-oxide is a known human metabolite of quinoline.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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