1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 22558
• Molecular Formular: C15H22
• Molecular Mass: 202.33518
• Monoisotopic Mass: 202.1721507
• SMILES: C1(CCC(c2cc(ccc12)C)(C)C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)C(C)(C)CCC2(C)C
• 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
• InChIKey: AISXBZVAYNUAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
• Synonyms: 1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaphthalene; 1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethyl-naphthalene; 1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene, tech; 1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene

Database IDs

• CAS Number: 6683-48-3
• MDL Number: MFCD00833394
• PubChem SID: 160985865
• PubChem CID: 81187

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; Ether
• Melting Point: 31°C
• Boiling Point: 60-64°C/0.2mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - P271765

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)