sodium 4-phenylbutanoate

• ChemBase ID: 312955
• Molecular Formular: C10H11NaO2
• Molecular Mass: 186.18291
• Monoisotopic Mass: 186.06567387
• SMILES: C(=O)(CCCc1ccccc1)O[Na]
• Canonical SMILES: [Na]OC(=O)CCCc1ccccc1
• InChI: InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
• InChIKey: VPZRWNZGLKXFOE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-phenylbutanoate
• IUPAC Traditional name: sodium phenylbutyrate
• Synonyms: Sodium Phenylbutyrate

Database IDs

• CAS Number: 1716-12-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7813
• LogD (pH = 7.4): 2.7813
• Log P: 2.7813
• Molar Refractivity: 45.64 cm^3
• Polarizability: 20.101034 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HDAC

Product Information

• Salt Data: Free Base