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[ CAS No. 31825-29-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31825-29-3
Chemical Structure| 31825-29-3
Structure of 31825-29-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31825-29-3 ]

Related Doc. of [ 31825-29-3 ]

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Product Citations

Product Details of [ 31825-29-3 ]

CAS No. :31825-29-3 MDL No. :MFCD06247877
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FLUXMXNLUOSZPT-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :9898990
Synonyms :

Calculated chemistry of [ 31825-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.9
TPSA : 26.3 ?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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.19 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.111 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0906 mg/ml ; 0.000508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 31825-29-3 ]

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 [ 31825-29-3 ]

* 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 [ 31825-29-3 ]

[ 31825-29-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 75-29-6 ]
  • [ 123-11-5 ]
  • [ 31825-29-3 ]
  • 2
  • [ 31825-29-3 ]
  • [ 31816-29-2 ]
  • 3
  • [ 31825-29-3 ]
  • [ 372-09-8 ]
  • [ 128291-65-6 ]
  • 6
  • [ 4885-02-3 ]
  • [ 2944-47-0 ]
  • [ 31825-29-3 ]
  • 7
  • [ 558-13-4 ]
  • [ 31825-29-3 ]
  • [ 936363-23-4 ]
  • 8
  • [ 31825-29-3 ]
  • [ 936363-24-5 ]
  • 9
  • [ 31825-29-3 ]
  • [ 936363-25-6 ]
  • 12
  • [ 31825-29-3 ]
  • 12-methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial [ No CAS ]
  • 14
  • [ 31825-29-3 ]
  • 12-acetoxy-6,7-secoabieta-8,11,13-triene-6,7-dial [ No CAS ]
  • 15
  • [ 31825-29-3 ]
  • 12-(tert-butyldimethylsilyloxy)abieta-6,8,11,13-tetraene [ No CAS ]
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Technical Information

? Acidity of Phenols ? 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 ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? 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 ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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