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[ CAS No. 90-60-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90-60-8
Chemical Structure| 90-60-8
Structure of 90-60-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 90-60-8 ]

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Product Citations

Product Details of [ 90-60-8 ]

CAS No. :90-60-8 MDL No. :MFCD00003320
Formula : C7H4Cl2O2 Boiling Point : No data available
Linear Structure Formula :(C6H2Cl2)(OH)CHO InChI Key :FABVMBDCVAJXMB-UHFFFAOYSA-N
M.W : 191.01 Pubchem ID :66660
Synonyms :

Calculated chemistry of [ 90-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.135 mg/ml ; 0.000706 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0999 mg/ml ; 0.000523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.188 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 90-60-8 ]

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

Application In Synthesis of [ 90-60-8 ]

* 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 [ 90-60-8 ]

[ 90-60-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1569-16-0 ]
  • [ 90-60-8 ]
  • [ 123302-62-5 ]
  • 2
  • [ 1193-24-4 ]
  • [ 90-60-8 ]
  • [ 101166-95-4 ]
  • 6-nitro-10a<i>H</i>-9-oxa-2,4-diaza-phenanthrene-1,10-dione [ No CAS ]
  • 3
  • [ 1193-24-4 ]
  • [ 90-60-8 ]
  • 5,5'-(3,5-dichlorosalicyclidene)bis(4,6-dihydroxypyrimidine) [ No CAS ]
  • 4
  • [ 1206675-01-5 ]
  • [ 90-60-8 ]
  • 2-hydroxybenzylamine-2'-hydroxy-3',5'-chlorobenzylidene [ No CAS ]
  • 5
  • [ 76045-71-1 ]
  • [ 90-60-8 ]
  • 3-(3,5-dichloro-2-hydroxybenzylamine)-5-hydroxybenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
350 mg With sodium cyanoborohydride; acetic acid; In methanol; at 20℃; for 1h;Cooling with ice; Under the ice water bath,Sodium cyanoborohydride was added to 3,5-dichloro-2-hydroxybenzaldehyde (916 mg, 4.78 mmol)And compound 5D (670 mg, 4.36 mmol) in acetic acid (0.2 mL)And mixed solution of methanol (20mL), the stirring was continued at room temperature for 1 hour.Add dilute hydrochloric acid to adjust the pH to 3~4, and spin off the methanol.The petroleum ether/ethyl acetate = 4:1 was isolated and purified to give Compound 5 (350 mg).
  • 6
  • [ 848952-83-0 ]
  • [ 90-60-8 ]
  • 5-chloro-N'-[(3,5-dichloro-2-hydroxyphenyl)methylidene]pyrazine-2-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.1% In ethanol;Reflux; General procedure: A mixture of hydrazide (1.74 mmol) and substituted aldehydes (1.74 mmol) was refluxed in ethanol for 6-8 hours, filtered and washed with ethanol [20]. 2.1.4. Spectral Data for Obtained Compounds (3a-g) 2.1.4.1. 5-Chloro-N?-[(3,5-dichloro-2-hydroxyphenyl)methylidene]pyrazine-2-carbohydrazide (3a) Pale yellow crystals from ethanol. lambdamax. (EtOH) (nm) (logepsilon): 195 (4.02), 205 (4.07), 223 (4.10), 289 (4.11), 349 (4.08), 1541, 1508, 1444, 1100, 862; 1H-NMR (400 MHz), (DMSOd6/TMS) ppm: 7.52- 7.70 (m, 2H, Ar-H), 8.37 (s, 1H, CH),8.42 (bs, 1H, OH), 8.71 (s, 1H, pyrazine H6), 8.80 (s, 1H,pyrazine H3), 12.63 (1H, s, NH); 13C-NMR (100 MHz), (DMSO-d6/TMS) ppm: 128.20, 129.10, 129.40, 133.60,133.76, 134.29, 141.56, 143.20, 144.10, 152.60, 153.90,163.64. Anal. Cal. for C12H7Cl3N4O2 (M.W.: 345.568 g/mol):C, 41.71; H, 2.04; N, 16.21. Found: C, 42.09; H, 2.28; N,16.45.
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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 ? Kumada Cross-Coupling Reaction ? 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 ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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