1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-(3-pentylphenyl)acetate

2.1.2 InChI

InChI=1S/C13H18O2.Na/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15;/h5,7-9H,2-4,6,10H2,1H3,(H,14,15);/q;+1/p-1

2.1.3 InChI Key

CNSJWSLXKSJQFE-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCC1=CC(=CC=C1)CC(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

R05571KE07

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Setogepram Sodium

2. 1254472-97-3

3. Fezagepras (sodium)

4. Pbi-4050 Sodium

5. Chembl4799780

6. Sodium 2-(3-pentylphenyl)acetate

7. 3-pentylbenzenacetic Acid Sodium Salt

8. 1254472-97-3 (sodium)

9. R05571ke07

10. Benzeneacetic Acid, 3-pentyl-, Sodium Salt (1:1)

11. Setogepram Sodium Salt

12. Schembl19095288

13. Unii-r05571ke07

14. Sodium;2-(3-pentylphenyl)acetate

15. Bdbm50556782

16. 3-pentylbenzeneacetic Acid Sodium Salt

17. Sb17465

18. Hy-100775

19. Cs-0020275

2.4 Create Date

2010-11-22

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NaO₂
Molecular Weight	228.26 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	228.11262406 g/mol
Monoisotopic Mass	228.11262406 g/mol
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	194
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	2

PBI-4050 Sodium Salt