4-[(1,2,3,4,5,6-13C6)phenyl]butanoic acid

• ChemBase ID: 176533
• Molecular Formular: C10H12O2
• Molecular Mass: 170.15700903
• Monoisotopic Mass: 170.10385865
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13cH]1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCC[13c]1[13cH][13cH][13cH][13cH][13cH]1
• 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)/i1+1,2+1,3+1,5+1,6+1,9+1
• InChIKey: OBKXEAXTFZPCHS-SJOJKWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,2,3,4,5,6-^1^3C₆)phenyl]butanoic acid
• IUPAC Traditional name: 4-[(1,2,3,4,5,6-^1^3C₆)phenyl]butanoic acid
• Synonyms: Benzene-13C6-butanoic Acid; γ-Phenyl-13C6-butanoic Acid; 4-Phenylbutyric Acid-13C6

Database IDs

• PubChem SID: 164232443
• PubChem CID: 71751604

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: 18.200888 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P319613

Labelled 4-Phenylbutyric Acid (P319610), 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)