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Chemistry

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Also known as: Abt-594, 198283-73-7, Tebanicline [inn], Ebanicline, 5-[[(2r)-azetidin-2-yl]methoxy]-2-chloropyridine, 9kx8nkv538

Molecular Formula

C₉H₁₁ClN₂O

Molecular Weight

198.65 g/mol

InChI Key

MKTAGSRKQIGEBH-SSDOTTSWSA-N

FDA UNII

9KX8NKV538

1 2D Structure

Tebanicline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine

2.1.2 InChI

InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1

2.1.3 InChI Key

MKTAGSRKQIGEBH-SSDOTTSWSA-N

2.1.4 Canonical SMILES

C1CNC1COC2=CN=C(C=C2)Cl

2.1.5 Isomeric SMILES

C1CN[C@H]1COC2=CN=C(C=C2)Cl

2.2 Other Identifiers

2.2.1 UNII

9KX8NKV538

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-(2-azetidinylmethoxy)-2-chloropyridine

2. Abt 594

3. Abt-594

2.3.2 Depositor-Supplied Synonyms

1. Abt-594

2. 198283-73-7

3. Tebanicline [inn]

4. Ebanicline

5. 5-[[(2r)-azetidin-2-yl]methoxy]-2-chloropyridine

6. 9kx8nkv538

7. Abt594

8. Chembl430497

9. Unii-9kx8nkv538

10. (r)-5-(2-azetidnylmethoxy)-2-chloropyridine

11. 5-((2r)-azetidinylmethoxy)-2-chloropyridine

12. Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (r)-

13. Tebeniciline

14. Tebanicline [mi]

15. Tebanicline(abt-594)

16. (r)-5-(azetidin-2-ylmethoxy)-2-chloropyridine

17. Schembl120178

18. Gtpl3989

19. Dtxsid90173555

20. Bcp19181

21. Ex-a2483

22. Zinc3959783

23. Bdbm50062641

24. Akos006280361

25. (r)-2-chloro-5-(2-azetidinylmethoxy)pyridine

26. 5-((r)-1-azetidin-2-ylmethoxy)-2-chloro-pyridine

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁ClN₂O
Molecular Weight	198.65 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	198.0559907 g/mol
Monoisotopic Mass	198.0559907 g/mol
Topological Polar Surface Area	34.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	168
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1