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[ CAS No. 66-99-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66-99-9
Chemical Structure| 66-99-9
Structure of 66-99-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66-99-9 ]

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Product Citations

Product Details of [ 66-99-9 ]

CAS No. :66-99-9 MDL No. :MFCD00004094
Formula : C11H8O Boiling Point : No data available
Linear Structure Formula :- InChI Key :PJKVFARRVXDXAD-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :6201
Synonyms :

Calculated chemistry of [ 66-99-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.34
TPSA : 17.07 ?2

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.204 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.593 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0154 mg/ml ; 0.0000984 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 66-99-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66-99-9 ]

* 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 [ 66-99-9 ]

[ 66-99-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 784-04-3 ]
  • [ 66-99-9 ]
  • 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one [ No CAS ]
  • 2
  • [ 22259-53-6 ]
  • [ 66-99-9 ]
  • Fmoc-Orn-OAll*TFA [ No CAS ]
  • 5-amino-2-[(naphthalen-2-ylmethyl)-amino]-pentanoic acid (1<i>H</i>-indol-3-ylmethyl)-amide [ No CAS ]
  • 3
  • [ 108-24-7 ]
  • [ 66-99-9 ]
  • [ 148312-55-4 ]
  • Acetic acid (R)-1-naphthalen-2-yl-2-oxo-ethyl ester [ No CAS ]
  • Acetic acid (S)-1-naphthalen-2-yl-2-oxo-ethyl ester [ No CAS ]
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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[ 66-99-9 ]

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