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[ CAS No. 698-27-1 ] {[proInfo.proName]}

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Chemical Structure| 698-27-1
Chemical Structure| 698-27-1
Structure of 698-27-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 698-27-1 ]

Related Doc. of [ 698-27-1 ]

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Product Citations

Product Details of [ 698-27-1 ]

CAS No. :698-27-1 MDL No. :MFCD00799550
Formula : C8H8O2 Boiling Point : -
Linear Structure Formula :CH3C6H3(OH)CHO InChI Key :JODRRPJMQDFCBJ-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :61200
Synonyms :

Calculated chemistry of [ 698-27-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.82
TPSA : 37.3 ?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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 0.946 mg/ml ; 0.00695 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 0.986 mg/ml ; 0.00724 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.02 mg/ml ; 0.00746 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 698-27-1 ]

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 [ 698-27-1 ]

* 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 [ 698-27-1 ]

[ 698-27-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1006-67-3 ]
  • [ 698-27-1 ]
  • (Z)-2-hydroxy-4-methyl-N-(3-oxo-3-phenylprop-1-en-1-yl)benzamide [ No CAS ]
  • 2
  • [ 7504-94-1 ]
  • [ 698-27-1 ]
  • (E)-5-methyl-2-((2-(pyrimidin-2-yl)hydrazono)methyl)phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
27% In ethanol; at 20℃; General procedure: Compounds 2 were prepared by the reaction between <strong>[7504-94-1]2-hydrazinylpyrimidine</strong> 1 (0.04 g, 0.36 mmol) and the appropriate aromatic or heteroaromatic aldehyde (1.0 eq., 0.36 mmol) in ethanol (3.0 mL) [27]. The reaction mixture was stirred for between 20 min and 5 h at room temperature. After rotary evaporation, the product was purified by washing with cold ethanol (2.0 mL) and cold diethyl ether (2.0 mL), leading to the pure derivatives 2a-f as solid in 27-75% yields.
  • 3
  • [ 698-27-1 ]
  • [ 36997-31-6 ]
  • C33H30N6O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% In methanol; for 24.0h;Reflux; General procedure: The ligands H6L1-7 were prepared by similar methods. A representativemethod for I is presented here. A solution of salicylaldehyde(1.46 g, 12 mmol) in MeOH (30 mL) was added to amethanolic suspension of <strong>[36997-31-6]benzene-1,3,5-tricarbohydrazide</strong>(0.504 g, 2 mmol). The reaction mixture was refluxed on an oilbath. During this period, the <strong>[36997-31-6]benzene-1,3,5-tricarbohydrazide</strong>slowly dissolved and simultaneously a white solid precipitated.After 24 h of reflux, the reaction mixture was cooled at room temperaturefor an hour, the precipitated solid was filtered, washedwith MeOH (2 5 mL) and dried in a desiccator over silica gel.Data for H6L1 (I): Yield 0.954 g (85%). Anal. Calc. for C30H24N6O6(5 6 4): C, 63.83; H, 4.29; N, 14.89. Found: C, 65.31; H, 4.82; N,13.83%. IR data (cm1): 3440 (OAH), 3018 (NAH), 1659 (CO),1563 (CN).
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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 ? 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 Amines ? Reactions of Benzene and Substituted Benzenes ? 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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