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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Thurfyl nicotinate, 70-19-9, Trafuril, Nicotafuryl, Oxolan-2-ylmethyl pyridine-3-carboxylate, F3b9jhl36w

Molecular Formula

C₁₁H₁₃NO₃

Molecular Weight

207.23 g/mol

InChI Key

RQAITHJHUFFEIV-UHFFFAOYSA-N

FDA UNII

F3B9JHL36W

1 2D Structure

Thurfyl Nicotinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

oxolan-2-ylmethyl pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C11H13NO3/c13-11(9-3-1-5-12-7-9)15-8-10-4-2-6-14-10/h1,3,5,7,10H,2,4,6,8H2

2.1.3 InChI Key

RQAITHJHUFFEIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(OC1)COC(=O)C2=CN=CC=C2

2.2 Other Identifiers

2.2.1 UNII

F3B9JHL36W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Thurfyl Nicotinate

2. Trafuril

2.3.2 Depositor-Supplied Synonyms

1. Thurfyl Nicotinate

2. 70-19-9

3. Trafuril

4. Nicotafuryl

5. Oxolan-2-ylmethyl Pyridine-3-carboxylate

6. F3b9jhl36w

7. Nicotinic Acid, 2-tetrahydrofurylmethyl Ester

8. Thurfyl Nicotinate [ban]

9. Nicotinic Acid Tetrahydrofurfuryl Ester

10. Unii-f3b9jhl36w

11. Einecs 200-727-5

12. (tetrahydrofuran-2-yl)methyl Nicotinate

13. Oprea1_416472

14. Schembl1065912

15. Thurfyl Nicotinate [mi]

16. Chembl2105483

17. Dtxsid10871541

18. Thurfyl Nicotinate [inci]

19. Chebi:134869

20. Thurfyl Nicotinate [who-dd]

21. (oxolan-2-yl)methyl Pyridine-3-carboxylate

22. Db-055388

23. Ft-0631302

24. Q27277579

25. Nicotinic Acid, (+/-)-2-tetrahydrofurylmethyl Ester

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃NO₃
Molecular Weight	207.23 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	207.08954328 g/mol
Monoisotopic Mass	207.08954328 g/mol
Topological Polar Surface Area	48.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1