(3E)-4-(3-hydroxyphenyl)but-3-en-2-one

• ChemBase ID: 171125
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(cccc(c1)/C=C/C(=O)C)O
• Canonical SMILES: CC(=O)/C=C/c1cccc(c1)O
• InChI: InChI=1S/C10H10O2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h2-7,12H,1H3/b6-5+
• InChIKey: BQQMTVHCRIOEDO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3-hydroxyphenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(3-hydroxyphenyl)but-3-en-2-one
• Synonyms: (3E)-4-(m-Hydroxyphenyl)-3-buten-2-one; (3E)-4-(3-Hydroxyphenyl)-3-buten-2-one

Database IDs

• CAS Number: 22214-29-5
• PubChem SID: 164227035
• PubChem CID: 12052584

CALCULATED PROPERTIES

• Acid pKa: 9.407496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.162093
• LogD (pH = 7.4): 2.1579237
• Log P: 2.1621466
• Molar Refractivity: 48.5919 cm^3
• Polarizability: 18.201048 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H951250

Intermediate in the production of Warfarin metabolites

REFERENCES

• Kuo, P., et al.: Arch. Pharm. Res., 28, 518 (2005)
• Fattori, D., et al.: J. Med. Chem., 49, 3602 (2005)