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[ CAS No. 16588-34-4 ] {[proInfo.proName]}

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Chemical Structure| 16588-34-4
Chemical Structure| 16588-34-4
Structure of 16588-34-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16588-34-4 ]

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Product Citations

Product Details of [ 16588-34-4 ]

CAS No. :16588-34-4 MDL No. :MFCD00007078
Formula : C7H4ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HETBKLHJEWXWBM-UHFFFAOYSA-N
M.W : 185.57 Pubchem ID :85505
Synonyms :

Calculated chemistry of [ 16588-34-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.66
TPSA : 62.89 ?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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.677 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.254 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.84 mg/ml ; 0.00453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 16588-34-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16588-34-4 ]

* 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 [ 16588-34-4 ]

[ 16588-34-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 16588-34-4 ]
  • [ 55912-20-4 ]
YieldReaction ConditionsOperation in experiment
98% With sodium tetrahydroborate; ethanol; at 20℃; for 2h; To a solution of 4-chloro-3-nitrobenzaldehyde (5.0 g, 27 mmol) in EtOH (100 mL) at rt was added portion wise NaBH4 (1.02 g, 1 eq). The mixture was stirred at RT for 2 h, concentrated in vacuo and partitioned between ether and water. The organic layer was washed with brine, dried over MgSO4 and concentrated. The title alcohol was recovered as a brownish solid (4.96 g, 98%).1H-NMR (CDCl3): δ=4.80 (s, 2H); 7.54 (m, 2H); 7.92 (s, 1H).
98% With sodium tetrahydroborate; In ethanol; at 20℃; for 2h; To a solution of 4-chloro-3-nitrobenzaldehyde (5.0 g, 27 mmol) in EtOH (100 mL) at rt was added portion wise NaBH4 (1.02 g, 1 eq). The mixture was stirred at RT for 2h, concentrated in vacuo and partitioned between ether and water. The organic layer was washed with brine, dried over MgSO4 and concentrated. The title alcohol was recovered as a brownish solid(4.96g, 98%).1H-NMR (CDCl3): δ = 4.80 (s, 2H); 7.54 (m, 2H); 7.92 (s, IH).
  • 2
  • [ 55912-20-4 ]
  • [ 16588-34-4 ]
YieldReaction ConditionsOperation in experiment
91% With oxygen; sodium carbonate; In water; for 1.5h;Reflux; General procedure: A mixture of alcohol (1 mmol), Na2CO3(2 mmol), and Fe3O4SiO2/CuO nanocatalyst (0.04 g) in water was stirred under oxygen at reflux condition. After reaction completion, the catalyst was separated from the reaction mixture by external magnetic field, washed with hot EtOAc (2 × 5 mL), and dried for consecutive reaction runs. Then, the filtrate was cooled to room temperature, quenched with 2 MHCl aqueous solution, filtered, and extracted with dichloromethane. The solvent was evaporated and the organic layer dried over anhydrous Na2SO4. Evaporation of the solvent followed by column chromatography on silica gel (n-hexane/ethyl acetate 9:1 as v/v%) afforded the pure products.
  • 3
  • [ 16588-34-4 ]
  • [ 42860-10-6 ]
  • 4
  • [ 13338-63-1 ]
  • [ 5137-55-3 ]
  • [ 16588-34-4 ]
  • [ 162705-20-6 ]
YieldReaction ConditionsOperation in experiment
48.5% With sodium hydroxide; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dichloromethane; water; Step 1 Preparation of (Z)-3-(3-nitro-4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-prop-2-ene-nitrile 5.0 g of 3-nitro-4-chlorobenzaldehyde, 5.6 g of <strong>[13338-63-1]3,4,5-trimethoxyphenylacetonitrile</strong>, 1.3 g of sodium hydroxide and 500 mg of trioctylmethylammonium chloride were dissolved in 10 ml of water and 50 ml of dichloromethane. The mixture was stirred vigorously for 3 hours at room temperature. The ice water was added to the mixture and the mixture was extracted with dichloromethane three times and dried over anhydrous sodium sulfate. The organic layer was concentrated and the residue was crystallized from ethyl acetate to give 4.9 g of the intended compound. The yield was 48.5%. 1 H-NMR(CDCl3): 8.23 (1H, J=2.1), 8.15 (1H, dd, J=2.1, 8.4), 7.67 (1H, d, J=8.4), 7.41 (1H, s), 6.88 (2H, s), 3.94 (6H, s), 3.91 (3H, s), mass spectrum (m/z): 374 (M+); melting point 198-199 C.
  • 5
  • [ 1986-47-6 ]
  • [ 16588-34-4 ]
  • (1S*,2R*)-N-(4-chloro-3-nitrobenzyl)-2-phenylcyclopropan-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
25% General procedure: Trans-2-phenylcyclopropylamine hydrochloride (1.0 eq.), acetic acid (1.0eq.) and the appropriate aldehyde (0.9 eq.) were dissolved in around bottom flask in 10 mL dry DCE. The reaction mixture was stirred gently at room temperature for 2 h before sodium triacetoxyborohydride (3.0 eq.) was added in small portions to the reaction vessel. The reaction was monitored by TLC and quenched using 10 mL of an aqueous (5%) NaHCO3 solution. The organic layer was separated and the aqueous layer extracted three times with10 mL of DCE. All organic layers were combined, dried over anhydrous Na2SO4, concentrated in vacuo and purified using flash chromatography (silica gel; cyclohexane/ethyl acetate) to give the desired compound.
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? 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 ? Passerini Reaction ? Paternò-Büchi Reaction ? 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 ? 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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