sodium 2-phenylacetate

• ChemBase ID: 74446
• Molecular Formular: C8H7NaO2
• Molecular Mass: 158.12975
• Monoisotopic Mass: 158.03437375
• SMILES: [Na+].[O-]C(=O)Cc1ccccc1
• Canonical SMILES: [O-]C(=O)Cc1ccccc1.[Na+]
• InChI: InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
• InChIKey: HZOREEUASZHZBI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-phenylacetate
• IUPAC Traditional name: sodium ω-phenylacetic acid; potassium ω-phenylacetic acid
• Synonyms: Phenylacetic acid sodium salt; NaPA; SODIUM PHENYLACETATE

Database IDs

• CAS Number: 114-70-5
• EC Number: 204-052-7
• MDL Number: MFCD00065945
• PubChem SID: 162039365
• PubChem CID: 23690424

CALCULATED PROPERTIES

• Acid pKa: 4.5469437
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6132117
• LogD (pH = 7.4): -1.1596477
• Log P: 1.6109941
• Molar Refractivity: 48.2027 cm^3
• Polarizability: 14.409171 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: AJ3258800

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02195924

Purity: >99%
Induces tumor cytostasis and differentiation. Inhibits mevalonate-5-PP decarboxylase, cholesterol synthesis, protein isoprenylation and p21^ras farnesylation.