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[ CAS No. 484-17-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 484-17-3
Chemical Structure| 484-17-3
Structure of 484-17-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 484-17-3 ]

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Product Details of [ 484-17-3 ]

CAS No. :484-17-3 MDL No. :MFCD00082298
Formula : C14H10O Boiling Point : -
Linear Structure Formula :- InChI Key :DZKIUEHLEXLYKM-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :10229
Synonyms :
9-Hydroxyphenanthrene;NSC 50554;9-Phenanthrenol;Phenanthren-9-ol
Chemical Name :Phenanthren-9-ol

Calculated chemistry of [ 484-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.48
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 3.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0127 mg/ml ; 0.0000652 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0189 mg/ml ; 0.0000971 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00129 mg/ml ; 0.00000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 484-17-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 484-17-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 484-17-3 ]

[ 484-17-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14676-52-9 ]
  • [ 484-17-3 ]
YieldReaction ConditionsOperation in experiment
91% With trifluorormethanesulfonic acid; phosphorus pentoxide; In dichloromethane; at 20℃; for 2h; In a 10 mL round bottom flask,To <strong>[14676-52-9]2-carboxymethylbiphenyl</strong> (106 mg, 0.5 mmol) and phosphorus pentoxide (213 mg,Trifluoromethanesulfonic acid (375 mg, 2.5 mmol) was added to a solution of 1.5 mmol) in dichloromethane (2 mL). The reaction was stirred for 2 h at room temperature After the reaction,The reaction solution was added to a mixed solution of water (10 mL) and ethyl acetate (10 mL);Then, it was extracted with ethyl acetate (3×10 mL), the solvent was evaporated, and purified by column chromatography to give the title compound 9-hydroxyphenanthene as a white solid, yield 91%.
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