1,1,4,4-tetrakis(13C)methyl-6-methyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 176310
• Molecular Formular: C15H22
• Molecular Mass: 206.30579935
• Monoisotopic Mass: 206.18557006
• SMILES: c12c(cc(cc1)C)C(CCC2([13CH3])[13CH3])([13CH3])[13CH3]
• Canonical SMILES: Cc1ccc2c(c1)C([13CH3])([13CH3])CCC2([13CH3])[13CH3]
• InChI: InChI=1S/C15H22/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3/h6-7,10H,8-9H2,1-5H3/i2+1,3+1,4+1,5+1
• InChIKey: AISXBZVAYNUAKB-LBHFFFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4-tetrakis(^1^3C)methyl-6-methyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1,1,4,4-tetrakis(^1^3C)methyl-6-methyl-2,3-dihydronaphthalene
• Synonyms: 1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethyl-naphthalene-13C4; 1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene-13C4

Database IDs

• PubChem SID: 164232220
• PubChem CID: 71751504

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.113054
• LogD (pH = 7.4): 5.113054
• Log P: 5.113054
• Molar Refractivity: 66.6288 cm^3
• Polarizability: 26.018764 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ehtyl Acetate; Hexanes
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P271767

Targretin analog, has been shown to induce apoptosis in certain leukemia cell lines.

REFERENCES

• Bonchev, D., et al.: Biophys. Chem., 51, 59 (1994)
• Endo, Y., et al.: Chem. Pharm. Bull., 45, 424 (1994)
• Winum, J., et al.: Bioorg. Med. Chem. Lett., 12, 3529 (1994)