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[ CAS No. 2741-16-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2741-16-4
Chemical Structure| 2741-16-4
Chemical Structure| 2741-16-4
Structure of 2741-16-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2741-16-4 ]

CAS No. :2741-16-4 MDL No. :MFCD00048288
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :ZYNMJJNWXVKJJV-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :75966
Synonyms :

Calculated chemistry of [ 2741-16-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.55
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.496 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.03 mg/ml ; 0.00756 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.16 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2741-16-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2741-16-4 ]

* 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 [ 2741-16-4 ]

[ 2741-16-4 ] Synthesis Path-Downstream   1~96

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  • 1-(4-Isopropoxy-phenylazo)-[2]naphthol [ No CAS ]
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  • 4-isopropoxyphenyl acetate [ No CAS ]
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YieldReaction ConditionsOperation in experiment
82% With diazene-1,2-diylbis(morpholinomethanone); tributylphosphine; In tetrahydrofuran; at 20℃; for 16h;Inert atmosphere; General procedure: A solution of phenol (47 mg, 0.5 mmol, 1 equiv), benzylalcohol (108 ll, 1.0 mmol, 2 equiv) and PBu3 (250 ll, 1.0 mmol, 2 equiv) inanhydrous THF (7 mL) was stirred at RT for 2 min. ADDM (256 mg, 1.0 mmol,2 equiv) was added in one portion. The reaction mixture was stirred at RT for16 h under an inert atmosphere. The solvent was concentrated under reducedpressure, and then the residue was adsorbed onto silica gel from CH2Cl2, andpurified by flash column chromatography (eluent: Hex/EtOAc, 9:1)
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  • Di-(2-isopropoxyphenyl)-phenyl-phosphin [ No CAS ]
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  • 1-(4-isopropoxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone [ No CAS ]
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YieldReaction ConditionsOperation in experiment
Thus, there can be hydroxylated a lot of derivatives of phenol, e.g., ... 2-chlorophenylmethylether, 4'-methylphenylmethylether, 3'-methylphenylmethylether, 4-methoxy-1-phenylbenzene, ethyl-phenylether, isopropylphenylether, isopropyl-4'-methylphenylether, 1-hydroxynaphthalene, 2-hydroxynaphthalene, ...
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  • bis(2-isopropoxyphenyl)diisopropylaminophosphine [ No CAS ]
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