3,6-dimethoxyphenanthren-4-ol

• ChemBase ID: 178493
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1(ccc2c(c1O)c1c(cc2)ccc(c1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1c(cc2)ccc(c1O)OC
• InChI: InChI=1S/C16H14O3/c1-18-12-7-5-10-3-4-11-6-8-14(19-2)16(17)15(11)13(10)9-12/h3-9,17H,1-2H3
• InChIKey: GKDSKCYMUUXQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethoxyphenanthren-4-ol
• IUPAC Traditional name: 3,6-dimethoxyphenanthren-4-ol
• Synonyms: α-Thebaol; 3,6-Dimethoxy-4-phenanthrenol; Thebaol

Database IDs

• CAS Number: 481-81-2
• PubChem SID: 164234403
• PubChem CID: 617472

CALCULATED PROPERTIES

• Acid pKa: 9.427724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3332405
• LogD (pH = 7.4): 3.329265
• Log P: 3.3332915
• Molar Refractivity: 73.8657 cm^3
• Polarizability: 31.067394 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - T342525

An impurity of Heroin (H281180).

REFERENCES

• Moore, J. et al; Anal. Chem. 56, 642 (1984)
• Allen, A. et al.; Anal. Chem. 56 2940 (1984)
• Brenneisen, R. et al.; J. Forensic. Sci. 47, 885 (2002)