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Chemistry

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Also known as: 4-hydroxy-3-phenylbutyric acid sodium salt, Sodium 4-hydroxy-3-phenylbutanoate, 4zy84kzd7g, 40951-19-7, Beta-phenyl-gamma-oxybutyrate sodium, Gamma-hydroxy-beta-phenylbutyrate sodium
Molecular Formula
C10H11NaO3
Molecular Weight
202.18  g/mol
InChI Key
IYRHDHMHGKWQGK-UHFFFAOYSA-M
FDA UNII
4ZY84KZD7G

Sodium 4-Hydroxy-3-Phenylbutanoate
1 2D Structure

Sodium 4-Hydroxy-3-Phenylbutanoate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;4-hydroxy-3-phenylbutanoate
2.1.2 InChI
InChI=1S/C10H12O3.Na/c11-7-9(6-10(12)13)8-4-2-1-3-5-8;/h1-5,9,11H,6-7H2,(H,12,13);/q;+1/p-1
2.1.3 InChI Key
IYRHDHMHGKWQGK-UHFFFAOYSA-M
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C(CC(=O)[O-])CO.[Na+]
2.2 Other Identifiers
2.2.1 UNII
4ZY84KZD7G
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4-hydroxy-3-phenylbutyric Acid Sodium Salt

2. Sodium 4-hydroxy-3-phenylbutanoate

3. 4zy84kzd7g

4. 40951-19-7

5. Beta-phenyl-gamma-oxybutyrate Sodium

6. Gamma-hydroxy-beta-phenylbutyrate Sodium

7. Butyric Acid, 4-hydroxy-3-phenyl-, Sodium Salt

8. Srisec127

9. Unii-4zy84kzd7g

10. Schembl14698168

11. Dtxsid40961323

12. F72098

13. Sodium .beta.-phenyl-.gamma.-hydroxybutyrate

14. Q27260724

15. Benzenepropanoic Acid, .beta.-(hydroxymethyl)-, Sodium Salt (1:1)

2.4 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 202.18 g/mol
Molecular Formula C10H11NaO3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass202.06058849 g/mol
Monoisotopic Mass202.06058849 g/mol
Topological Polar Surface Area60.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity167
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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