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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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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

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 Formula	C₁₀H₁₁NaO₃
Molecular Weight	202.18 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	202.06058849 g/mol
Monoisotopic Mass	202.06058849 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	167
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	2