3,6-dimethoxyphenanthren-4-yl acetate

• ChemBase ID: 178494
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(ccc2c(c1OC(=O)C)c1c(cc2)ccc(c1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1c(cc2)ccc(c1OC(=O)C)OC
• InChI: InChI=1S/C18H16O4/c1-11(19)22-18-16(21-3)9-7-13-5-4-12-6-8-14(20-2)10-15(12)17(13)18/h4-10H,1-3H3
• InChIKey: RIUJHBDYSWDQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethoxyphenanthren-4-yl acetate
• IUPAC Traditional name: 3,6-dimethoxyphenanthren-4-yl acetate
• Synonyms: 3,6-Dimethoxy-4-phenanthrenol 4-Acetate; 3,6-Dimethoxy-4-phenanthrol Acetate; Acetylthebaol; NSC 117869; O-Acetyl-α-thebaol; O4-Acetylthebaol; Thebaol Acetate

Database IDs

• CAS Number: 47192-97-2
• PubChem SID: 164234404
• PubChem CID: 273034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2441177
• LogD (pH = 7.4): 3.2441177
• Log P: 3.2441177
• Molar Refractivity: 83.0172 cm^3
• Polarizability: 34.84549 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - T342530

An impurity of Heroin (H281180).

REFERENCES

• Dams, R., et al.: Forensic Sci. Int., 123, 81 (2001)
• Elsohly, M., et al.: Life Sci., 78, 539 (2001)
• Moore, C., et al.: J. Anal. Toxicol., 30, 171 (2001)