phenanthren-2-ol

• ChemBase ID: 176438
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: c1ccc2c(c1)c1c(cc2)cc(cc1)O
• Canonical SMILES: Oc1ccc2c(c1)ccc1c2cccc1
• InChI: InChI=1S/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H
• InChIKey: YPWLZGITFNGGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthren-2-ol
• IUPAC Traditional name: 2-hydroxyphenanthrene
• Synonyms: 2-Phenanthrenol; 2-Hydroxyphenanthrene; NSC 2576; 2-Phenanthrol

Database IDs

• CAS Number: 605-55-0
• PubChem SID: 164232348
• PubChem CID: 69061

CALCULATED PROPERTIES

• Acid pKa: 9.773524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.648611
• LogD (pH = 7.4): 3.6468112
• Log P: 3.648634
• Molar Refractivity: 60.9393 cm^3
• Polarizability: 26.207838 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 146-149°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P295005

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