4-(2H5)phenyl(2H6)butanoic acid

• ChemBase ID: 176532
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1cccc(c1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ccccc1
• InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
• InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₅)phenyl(^2H₆)butanoic acid
• IUPAC Traditional name: 4-(^2H₅)phenyl(^2H₆)butanoic acid
• Synonyms: Benzene-d5-butanoic-d6 Acid; 4-Phenylbutyric Acid-d11

Database IDs

• CAS Number: 358730-86-6
• PubChem SID: 164232442
• PubChem CID: 59142288

CALCULATED PROPERTIES

• Acid pKa: 4.8094296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7295974
• LogD (pH = 7.4): -0.044235714
• Log P: 2.5001314
• Molar Refractivity: 46.5676 cm^3
• Polarizability: 18.224442 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319612

A chemical chaperone involved in protein-folding disorders.

REFERENCES

• Tazzari, V., et al.: Bioorg. Med. Chem., 18, 4187 (2010)
• Ooi, C., et al.: Clin. Exper. Pharmacol. Physiol., 37, 482 (2010)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)