tetraphen-7-yl(13C)methanol

• ChemBase ID: 161205
• Molecular Formular: C19H14O
• Molecular Mass: 259.30651484
• Monoisotopic Mass: 259.10781991
• SMILES: c1ccc2c(c1)cc1c(ccc3c1cccc3)c2[13CH2]O
• Canonical SMILES: O[13CH2]c1c2ccc3c(c2cc2c1cccc2)cccc3
• InChI: InChI=1S/C19H14O/c20-12-19-16-8-4-2-6-14(16)11-18-15-7-3-1-5-13(15)9-10-17(18)19/h1-11,20H,12H2/i12+1
• InChIKey: FWFOOWHDKQMDKI-HNHCFKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraphen-7-yl(^1^3C)methanol
• IUPAC Traditional name: tetraphen-7-yl(^1^3C)methanol
• Synonyms: 7-(Hydroxymethyl)benz[a]anthracene-13C; Benz[a]anthracene-7-methanol-13C

Database IDs

• PubChem SID: 162255340
• PubChem CID: 71313670

CALCULATED PROPERTIES

• Acid pKa: 15.274503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1743264
• LogD (pH = 7.4): 4.1743264
• Log P: 4.1743264
• Molar Refractivity: 82.2245 cm^3
• Polarizability: 35.742935 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Tetrahydrofuran
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - B183607

Metabolite of formyl-substituted benzanthracenes.

REFERENCES

• Horn, J. et al.; Chem-Biol. Interact. 145, 17 (2003)