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[ CAS No. 15258-72-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 15258-72-7
Chemical Structure| 15258-72-7
Chemical Structure| 15258-72-7
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Product Details of [ 15258-72-7 ]

CAS No. :15258-72-7 MDL No. :MFCD00190097
Formula : C7H5Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JSBDLOYGWAITKA-UHFFFAOYSA-N
M.W : 206.03 Pubchem ID :20200498
Synonyms :

Calculated chemistry of [ 15258-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.04
TPSA : 45.82 Ų

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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.0998 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0374 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0781 mg/ml ; 0.000379 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 15258-72-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15258-72-7 ]

* 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 [ 15258-72-7 ]

[ 15258-72-7 ] Synthesis Path-Downstream   1~36

  • 1
  • [ 623-33-6 ]
  • [ 15258-72-7 ]
  • [ 50608-25-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In ethanol for 20h; Heating;
  • 2
  • [ 1115-59-9 ]
  • [ 15258-72-7 ]
  • [ 70018-52-9 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In ethanol for 20h; Heating;
  • 3
  • [ 617-27-6 ]
  • [ 15258-72-7 ]
  • [ 70018-52-9 ]
  • 4
  • [ 15258-72-7 ]
  • [ 3940-27-0 ]
  • [ 70018-62-1 ]
  • 5
  • [ 15258-72-7 ]
  • [ 72651-17-3 ]
  • [ 70018-63-2 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In ethanol for 20h; Heating;
  • 6
  • [ 15258-72-7 ]
  • [ 6331-09-5 ]
  • [ 70018-53-0 ]
  • 7
  • [ 15258-72-7 ]
  • [ 56782-52-6 ]
  • 2-(2-Chloro-6-nitro-benzylamino)-3-methyl-pentanoic acid ethyl ester [ No CAS ]
  • 8
  • [ 15258-72-7 ]
  • [ 1068-90-2 ]
  • [ 56433-03-5 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate In ethanol for 1.5h; Heating;
  • 9
  • [ 15258-72-7 ]
  • [ 349150-82-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 10
  • [ 15258-72-7 ]
  • [ 70018-67-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 11
  • [ 15258-72-7 ]
  • [ 79661-48-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: tetrahydrofuran / 20 h / Heating 4: phosphorus oxychloride / 4 h / Heating
  • 12
  • [ 15258-72-7 ]
  • [ 349150-86-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: tetrahydrofuran / 20 h / Heating
  • 13
  • [ 15258-72-7 ]
  • [ 70018-66-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 14
  • [ 15258-72-7 ]
  • 2-(2-Amino-6-chloro-benzylamino)-3-methyl-pentanoic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 15
  • [ 15258-72-7 ]
  • [ 70018-75-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating
  • 16
  • [ 15258-72-7 ]
  • [ 70017-91-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating
  • 17
  • [ 15258-72-7 ]
  • [(2-Chloro-6-nitro-benzyl)-cyano-amino]-acetic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: sodium bicarbonate / CHCl3 / 4 h / Ambient temperature
  • 18
  • [ 15258-72-7 ]
  • [ 85062-04-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h at room temperature then 3 h reflux
Multi-step reaction with 6 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 42 g / ammonia / ethanol / 20 h / Heating
  • 19
  • [ 15258-72-7 ]
  • [ 85061-56-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: sodium bicarbonate / CHCl3 / 4 h / Ambient temperature 3: ammonia / methanol / room temperature for 20 h then reflux for 5 h
  • 20
  • [ 15258-72-7 ]
  • [ 85114-94-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / room temperature for 20 h then reflux for 3 h
  • 21
  • [ 15258-72-7 ]
  • [ 85061-86-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / room temperature for 20 h then reflux for 3 h
  • 22
  • [ 15258-72-7 ]
  • [ 85114-60-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / room temperature for 20 h then reflux for 3 h
  • 23
  • [ 15258-72-7 ]
  • [ 85062-05-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: tetrahydrofuran / 20 h / Heating 4: phosphorus oxychloride / 4 h / Heating 5: ethanol / 3 h / Ambient temperature
  • 24
  • [ 15258-72-7 ]
  • [ 85062-06-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h at room temperature then 3 h reflux 4: K2CO3
Multi-step reaction with 6 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 42 g / ammonia / ethanol / 20 h / Heating 6: K2CO3
  • 25
  • [ 15258-72-7 ]
  • [ 85061-85-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 51 percent / ethanol / 3 h / Ambient temperature
  • 26
  • [ 15258-72-7 ]
  • [ 258850-19-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 27
  • [ 15258-72-7 ]
  • [ 70018-55-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 28
  • [ 15258-72-7 ]
  • [ 70018-54-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol
  • 29
  • [ 15258-72-7 ]
  • [ 70018-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h / Ambient temperature
  • 30
  • [ 15258-72-7 ]
  • (S)-6-Chloro-3-methyl-1,5-dihydro-imidazo[2,1-b]quinazolin-2-one; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h / Ambient temperature
  • 31
  • [ 15258-72-7 ]
  • [ 715647-24-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: ethanol / 20 h at room temperature then 3 h reflux
Multi-step reaction with 5 steps 1: triethylamine / ethanol / 20 h / Heating 2: hydrogen, triethylamine / Raney Nickel / ethanol 3: 79 g / tetrahydrofuran / 20 h / Heating 4: 75 g / phosphorus oxychloride / 4 h / Heating 5: 42 g / ammonia / ethanol / 20 h / Heating
  • 32
  • [ 15258-72-7 ]
  • [ 109114-62-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating 4: 10percent ethanolic HCl / 18 h / Heating 5: H2 / 10percent Pd/C / dimethylformamide / 3 h / Heating 6: iodine / methanol / 0.25 h / Heating
  • 33
  • [ 15258-72-7 ]
  • 5-(2-Amino-6-chloro-benzyl)-imidazolidine-2,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating 4: 10percent ethanolic HCl / 18 h / Heating 5: H2 / 10percent Pd/C / dimethylformamide / 3 h / Heating
  • 34
  • [ 15258-72-7 ]
  • [ 109114-85-4 ]
YieldReaction ConditionsOperation in experiment
85% With hydrogenchloride In water 16.A.b (b) (b) 5-[(2-Chloro-6-nitrophenyl)methyl]-2,4-imidazolidinedione (R1 =R2 =H, R3 =Cl) A mixture of DL-N-(aminocarbonyl)-2-chloro-6-nitrophenylalanine (6.15 g, 21 mmol) prepared from 2-chloro-6-nitrobenzyl chloride according to steps 1, 2 and 3 above, concentrated hydrochloric acid (70 mL) and water (70 mL) was heated on a steam bath. After 45 minutes, the mixture was cooled, filtered and the solid washed with water and dried in air to give 5-[(2-chloro-6-nitrophenyl)methyl]-2,4imidazolidinedione (4.90 g, 85%), which was used without further purification. An analytical sample was prepared by dissolving a sample of the crude material (0.6 g) in boiling ethanol (30 mL) and adding ether to precipitate pure material (0.48 g). m.p. 210°-212° C. (dec). Spectral data were in accord with the assigned structure. Anal. Calcd. for C10 H8 ClN3 O4: C, 44.54; H, 2.99; N, 15.58; Cl, 13.15. Found: C, 44.57; H, 3.07; N, 15.42; Cl, 13.08.
Multi-step reaction with 4 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating 4: 10percent ethanolic HCl / 18 h / Heating
  • 35
  • [ 15258-72-7 ]
  • 3-(2-Chloro-6-nitro-phenyl)-2-ureido-propionic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating 3: H2O / 30 h / Heating
  • 36
  • [ 15258-72-7 ]
  • 2-Amino-3-(2-chloro-6-nitro-phenyl)-propionic acid; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: NaOEt / ethanol / 1.5 h / Heating 2: 6 N aq. HCl / 21 h / Heating
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