6-(phenylcarbamoyl)hexanoic acid

• ChemBase ID: 176037
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1cccc(c1)NC(=O)CCCCCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCCCCC(=O)O
• InChI: InChI=1S/C13H17NO3/c15-12(9-5-2-6-10-13(16)17)14-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)(H,16,17)
• InChIKey: DTZWAOUERANOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(phenylcarbamoyl)hexanoic acid
• IUPAC Traditional name: 6-(phenylcarbamoyl)hexanoic acid
• Synonyms: 7-Oxo-7-(phenylamino)heptanoic Acid

Database IDs

• CAS Number: 160777-08-2
• PubChem SID: 164231947
• PubChem CID: 9543536

CALCULATED PROPERTIES

• Acid pKa: 4.220002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0697513
• LogD (pH = 7.4): -0.6502224
• Log P: 2.369525
• Molar Refractivity: 65.6173 cm^3
• Polarizability: 24.935955 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - O858700

Precursor in the preparation of histone deacetylating agents

REFERENCES

• Anandan, S., et al.: Bioorg. Med. Chem. Lett., 15, 1969 (2005)
• Suzuki, T., et al.: Bioorg. Med. Chem., 13, 4332 (2005)
• Herman, D., et al.: Nat. Chem. Biol., 3, 432 (2005)