2-phenyl(3,3,4,4,4-2H5)butanoic acid

• ChemBase ID: 176530
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1ccccc1C(C(=O)O)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
• InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(3,3,4,4,4-^2H₅)butanoic acid
• IUPAC Traditional name: 2-phenyl(3,3,4,4,4-^2H₅)butanoic acid
• Synonyms: 2-(Ethyl-d5)-2-phenylacetic Acid; α-(Ethyl-d5)benzeneacetic Acid; (RS)-2-Phenylbutanoic Acid-d5; (+/-)-2-Phenylbutanoic Acid-d5; α-(Ethyl-d5)-α-toluic Acid; α-(Ethyl-d5)phenylacetic Acid; 2-Phenylbutyric Acid-d5

Database IDs

• CAS Number: 1189708-92-6
• PubChem SID: 164232440
• PubChem CID: 46782731

CALCULATED PROPERTIES

• Acid pKa: 4.661357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7019858
• LogD (pH = 7.4): -0.07572739
• Log P: 2.5985491
• Molar Refractivity: 46.5411 cm^3
• Polarizability: 18.199133 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P319602

A labelled metabolite of Butamirate.

REFERENCES

• Bohner, H., et al.: Int. J. Clin. Pharmacol. Ther., 35(3)
• 117 (3)