2-(tetraphen-7-yl)acetic acid

• ChemBase ID: 161198
• Molecular Formular: C20H14O2
• Molecular Mass: 286.32396
• Monoisotopic Mass: 286.09937969
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2CC(=O)O
• Canonical SMILES: OC(=O)Cc1c2ccc3c(c2cc2c1cccc2)cccc3
• InChI: InChI=1S/C20H14O2/c21-20(22)12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11H,12H2,(H,21,22)
• InChIKey: MSKUXZMLVIOBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetraphen-7-yl)acetic acid
• IUPAC Traditional name: tetraphen-7-ylacetic acid
• Synonyms: Benz[a]anthracene-7-acetic Acid

Database IDs

• CAS Number: 20316-12-5
• PubChem SID: 162255333
• PubChem CID: 12957167

CALCULATED PROPERTIES

• Acid pKa: 4.9810596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9460523
• LogD (pH = 7.4): 2.1912618
• Log P: 4.5794244
• Molar Refractivity: 86.7162 cm^3
• Polarizability: 37.310795 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Tetrahydrofuran
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B183570

Benzanthracene derivative. Intermediate in the synthesis of growth-inhibitory polycyclic compounds.

REFERENCES

• Badger, G. M. & Cook, J. W.; J. Chem. Soc. 409 (1940)