2-[(6-hydroxynaphthalen-2-yl)oxy]acetic acid

• ChemBase ID: 170966
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1c(cc2c(c1)cc(cc2)OCC(=O)O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C12H10O4/c13-10-3-1-9-6-11(16-7-12(14)15)4-2-8(9)5-10/h1-6,13H,7H2,(H,14,15)
• InChIKey: VTKLOBJSPNLFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-hydroxynaphthalen-2-yl)oxy]acetic acid
• IUPAC Traditional name: [(6-hydroxynaphthalen-2-yl)oxy]acetic acid
• Synonyms: [(6-Hydroxy-2-naphthalenyl)oxy]acetic Acid; 2-[(6-Hydroxy-2-naphthalenyl)oxy]acetic Acid

Database IDs

• CAS Number: 10441-36-8
• PubChem SID: 164226876
• PubChem CID: 25283

CALCULATED PROPERTIES

• Acid pKa: 3.5706692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.055807006
• LogD (pH = 7.4): -1.3753235
• Log P: 1.9794693
• Molar Refractivity: 57.0369 cm^3
• Polarizability: 23.297121 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948590

Reagent used in the preparation of antitumor agents against sarcoma.

REFERENCES

• Archer, T., et al.: J. Agric. Food Chem., 36, 1307 (1988)