phenanthren-4-ol

• ChemBase ID: 176442
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: c1ccc2c(c1)c1c(cc2)cccc1O
• Canonical SMILES: Oc1cccc2c1c1ccccc1cc2
• InChI: InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H
• InChIKey: SIMYIUXARJLHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthren-4-ol
• IUPAC Traditional name: 4-hydroxyphenanthrene
• Synonyms: 4-Phenanthrenol; 4-Phenanthrol; 4-Hydroxyphenanthrene; NSC 171284; 4-Phenanthrol

Database IDs

• CAS Number: 7651-86-7
• PubChem SID: 164232352
• PubChem CID: 82105

CALCULATED PROPERTIES

• Acid pKa: 9.438946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6485844
• LogD (pH = 7.4): 3.6447067
• Log P: 3.648634
• Molar Refractivity: 60.9393 cm^3
• Polarizability: 26.213808 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Brown Solid
• Melting Point: 113-115°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P295015

A metabolite of Phenanthrene.

REFERENCES

• Boyland, E., et al.: Biochem. J., 84, 564 (1962)
• Hamada, S., et al.: Mutat. Res., 495, 127 (1962)
• Shimada, T., et al.: Drug Metab. Dispos., 29, 1176 (1962)
• Moennikes, O., et al.: Cancer Res., 64, 4707 (1962)
• Albig, A., et al.: Mol. Biol. Cell., 16, 60