phenanthren-3-ol

• ChemBase ID: 176440
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: c1ccc2c(c1)c1c(cc2)ccc(c1)O
• Canonical SMILES: Oc1ccc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H
• InChIKey: NGPOABOEXMDQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthren-3-ol
• IUPAC Traditional name: phenanthren-3-ol
• Synonyms: 3-Phenanthrenol; 3-Hydroxyphenanthrene; NSC 30984; 3-Phenanthrol

Database IDs

• CAS Number: 605-87-8
• PubChem SID: 164232350
• PubChem CID: 95724

CALCULATED PROPERTIES

• Acid pKa: 9.747852
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6486096
• LogD (pH = 7.4): 3.6467006
• Log P: 3.648634
• Molar Refractivity: 60.9393 cm^3
• Polarizability: 26.208544 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Off-White Solid
• Melting Point: 116-118°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P295010

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