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[ CAS No. 95-00-1 ] {[proInfo.proName]}

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Chemical Structure| 95-00-1
Chemical Structure| 95-00-1
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Product Details of [ 95-00-1 ]

CAS No. :95-00-1 MDL No. :MFCD00008109
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :SJUKJZSTBBSGHF-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :1485
Synonyms :

Calculated chemistry of [ 95-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 26.02 ?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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.311 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.591 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0375 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 95-00-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 95-00-1 ]

* 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 [ 95-00-1 ]

[ 95-00-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 313535-84-1 ]
  • [ 95-00-1 ]
  • 3-(2,4-Dichlorobenzyl)-7-(methoxycarbonyl)-4(3H)-quinazolinone [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 100℃; for 0.0833333h; To 2.70 g of the oil, 2,4-dichlorobenzylamine (3.52 g) was added and the mixture was heated for at 100 C. for 5 min.. After cooling, the residue was washed with water (50 ml) and 2-propanol (50 ml) and dried to give the objective compound (3.10 g) as white crystals. 1H-NMR(DMSO-d6, delta ppm): 3.99(3H, s), 5.26(2H, s), 7.24-7.27(2H, m), 7.42 (1H, d, J=8.4 Hz), 7.44(1H, d, J=2.2 Hz), 8.12(1H, dd, J=8. 3 and 1.7 Hz), 8.25(1H, s), 8.35(1H, d, 8.4 Hz), 8.39(1H, d, 1.4 Hz)
  • 2
  • [ 845894-03-3 ]
  • [ 95-00-1 ]
  • [ 885102-31-8 ]
YieldReaction ConditionsOperation in experiment
Add sodium triacetoxyborohydride (156 mg, 0.73 mmol) to a mixture of 3-fluoro- 4-oxopyrrolidine-l-carboxylic acid tert-butyl ester (100 mg, 0.5 mmol) and 2,4- dichlorobenzylamine (65 muL, 0.5 mmol) in 1,2-dichloroethane (1.5 mL), followed by 2 drops of glacial acetic acid and stir overnight at room temperature. Pour the crude mixture into 2 N sodium hydroxide and extract with ethyl acetate, wash with water, dry (magnesium sulfate), concentrate and chromatograph on silica gel to give 3 -(2,4- dichlorobenzylamino)-4-fluoropyrrolidine-l-carboxylic acid tert-butyl ester (40 mg, 20%). 1H NMR (300 MHz, CDCl3) delta 7.36-7.44 (2H, m), 7.20-7.28 (IH, m), 5.03 (IH, d, J = 54.07 Hz)5 3.21-3.95 (6H, m), 2.99-3.15 (IH, m), 1.45 (9H5 s), MS (ES): m/z = 363 [M+].
  • 3
  • [ 149057-19-2 ]
  • [ 95-00-1 ]
  • [ 1311150-51-2 ]
  • 4
  • [ 1184-90-3 ]
  • [ 95-00-1 ]
  • [ 1415910-65-4 ]
  • 5
  • [ 4565-31-5 ]
  • [ 95-00-1 ]
  • 5-formyl-thiophene-2-carboxylic acid 2,4-dichlorobenzylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% To a suspension of 5-Formyl- 2- thiophenecarboxylic acid (2 g, 12.81 mmol) in 50 ml dichloromethane at 0°C, 1-Chlor-N,N,2-trimethylpropinylamin (1.88 g, 14.1 mmol) was added. The mixture was stirred 5 min at 0°C and then was allowed to reach RT and stirred at this temperature for 15 min. To the obtained clear solution, a solution of 2,4-dichlorobenzylamine (2.5 g, 14.1 mmol) and triethylamine (19.2 mmol) in 10 ml dichloromethane were added and the reaction was stirred at RT overnight. The mixture was diluted with dichloromethane and washed with aqueous HCl (0.25 M). The organic layer was dried, filtered off and concentrated under reduced pressure. The obtained residue- 5-Formyl-thiophene-2-carboxylic acid 2,4-dichloro-benzylamide (Intermediate 7)- (3.3g, 82percent) was used in the next step without further purification. 1 H NMR (DMSO-d6, 500 MHz) delta ppm 9.9 (s, 1 H), 9.41 (t, 1 H), 8.07 (d, 1 H), 7.98 (d, 1 H), 7.53 (s, 1 H), 7.49-7.35 (m, 2H), 4.52 (d, 2H). LC/MS (Method 2) Rt = 1.73 min; detected mass: m/z = 360.12 ([M+H]+).
82% Intermediate 7: <strong>[4565-31-5]5-formyl-thiophene-2-carboxylic acid</strong> 2,4-dichlorobenzylamide To a suspension of 5-Formyl- 2- thiophenecarboxylic acid (2 g, 12.81 mmol) in 50 ml dichloromethane at 0°C, 1 -Chlor-N,N,2-trimethylpropinylamin (1 .88 g, 14.1 mmol) was added. The mixture was stirred 5 min at 0°C and then was allowed to reach RT and stirred at this temperature for 15 min. To the obtained clear solution, a solution of 2,4- dichlorobenzylamine (2.5 g, 14.1 mmol) and triethylamine (19.2 mmol) in 10 ml dichloromethane were added and the reaction was stirred at RT overnight. The mixture was diluted with dichloromethane and washed with aqueous HCI (0.25 M). The organic layer was dried, filtered off and concentrated under reduced pressure. The obtained residue- 5-Formyl-thiophene-2-carboxylic acid 2,4-dichloro-benzylamide (Intermediate 7)- (3.3g, 82percent) was used in the next step without further purification. 1 H NMR (DMSO-d6, 500 MHz) delta ppm 9.9 (s, 1 H), 9.41 (t, 1 H), 8.07 (d, 1 H), 7.98 (d, 1 H), 7.53 (s, 1 H), 7.49-7.35 (m, 2H), 4.52 (d, 2H). LC/MS ( Method 2) Rt = 1 .73 min;detected mass: m/z = 360.12 ([M+H]+).
  • 6
  • [ 4565-31-5 ]
  • [ 95-00-1 ]
  • 5-[4-(2,6-dimethyl-pyridin-4-yl)-piperazin-1-ylmethyl]-thiophene-2-carboxylic acid 2,4-dichloro-benzylamide [ No CAS ]
  • 7
  • [ 97-08-5 ]
  • [ 95-00-1 ]
  • 4-chloro-3-nitro-N-2,4-dichlorobenzylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile; at 20℃; General procedure: <strong>[97-08-5]4-Chloro-3-nitrobenzenesulfonyl chloride</strong> (1 equiv.) anddifferent amines (2 equiv.) were added to a 50 mL roundbottomedflask and dissolved in acetonitrile (25 mL). Thecontents were then stirred for 1-2 h at room temperature.Afterward, the solvent was removed under vacuum andthe product was washed with a dilute solution (5 %) ofNaHCO3 and filtered.
  • 8
  • [ 34622-39-4 ]
  • [ 95-00-1 ]
  • (S)-N-(2,4-dichlorobenzyl)-6-oxopiperidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 24h; A mixture of <strong>[34622-39-4](S)-6-oxopiperidine-2-carboxylic acid</strong> (1.00 g, 6.99 mmol), 2,4-dichlorobenzylamine (1.48 g, 8.38 mmol) and 3-[(ethylimino)methylene]amino}-N,N-dimethylpropan-1-aminiumchloride (EDCI) (1.61 g, 8.38 mmol), in CH2Cl2 was stirred at r.t. for 24 h. Solvents were evaporated and the mixture was solved in EtOH (40 mL), then Et2O was added (60 mL). The desired product crystalized over night. It was filtered to give a white solid in 62percent yield (1.30 g, 4.32 mmol). mp (EtOH/Et2O) 142-144 °C; TLC Rf (CH2Cl2/MeOH: 96/4) 0.3; 1H NMR (DMSO[d6], 400 MHz): delta ppm 1.56-1.81(m, 3H, CH2CH2CH2CH), 1.86-1.96 (m, 1H, CH2CH2CH2CH), 2.15 (t, J=6.8 Hz, 2H, CH2CH2CH2CH), 3.95 (dd, J= 5.9, 3.0 Hz, 1H,CH2CH2CH2CH), 4.28 (dd, J = 15.8, 5.6 Hz, 1H, NHCH2), 4.37 (dd, J = 15.8, 5.6 Hz, 1H, NHCH2), 7.38 (d, J = 8.3 Hz, 1H, ArH), 7.42 (dd, J = 8.3, 2.1 Hz, 1H, ArH), 7.57 (br d, J = 2.5 Hz, 1H, NHCH), 7.60 (d,J= 2.1 Hz, 1H, ArH), 8.52 (br t, J = 5.8 Hz, 1H, NHCH2); 13C NMR(DMSO[d6],100 MHz): delta ppm 18.9 (CH2), 26.4 (CH2), 31.7 (CH2), 40.2 (CH2), 55.4 (CH), 127.7 (CH), 128.9 (CH), 130.6 (CH), 132.6 (C), 133.3 (C), 135.9 (C), 170.9 (CH), 172.7 (C). Anal. Calcd for C13H14Cl2N2O2: C, 51.85; H, 4.69; N, 9.30. Found: C, 51.82; H, 4.70; N, 9.29percent.
  • 9
  • [ 34622-39-4 ]
  • [ 95-00-1 ]
  • (2S)-(5E)-N-(2,4-dichlorobenzyl)-5-[(dimethylamino)methylene]-6-oxopiperidine-2-carboxamide [ No CAS ]
  • 10
  • [ 3202-33-3 ]
  • [ 95-00-1 ]
  • [ 13939-06-5 ]
  • N-(2,4-dichlorobenzyl)-4-phenoxypiperidine-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% With copper diacetate; palladium diacetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; In 1,4-dioxane; at 95℃; General procedure: The reaction was performed in a double-chamber system [67,68]. Amine/amines, Pd(OAc)2(0.05 equiv.) and Cu(OAc)2 (0.5 equiv.) were added to the reaction chamber and dissolved in1,4-dioxane (2 mL). In the CO-chamber was Mo(CO)6 (200 mg) dissolved in 1,4-dioxane (2 mL).After capping of the system, 1,8-diazabicyclo[5.4.0]undec-7-ene was added to the CO-chamber.The double-chamber system was positioned in a Dry-Syn heating block and heated to 95 C. Aftercompletion of the reaction, the reaction mixture was filtered through a short silica plug before flashcolumn chromatography.
  • 11
  • [ 3202-33-3 ]
  • [ 10456-04-9 ]
  • [ 95-00-1 ]
  • [carbonyl-11C]N-(2,4-dichlorobenzyl)-4-phenoxypiperidine-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With PdCl2(xantphos); In tetrahydrofuran; at 120℃; for 0.166667h;Sealed tube; General procedure: Pd(Xantphos)Cl2 (4 mol) and amine/amines (30 mol) were added to an oven-dried, conicalglass vial followed by freshly distilled tetrahydrofuran (400 L). [11C]CO was transferred to the cappedreaction vial and the radioactivity was measured to determine the starting amount of [11C]CO. Thereaction was heated at 120 C for 10 min. When finished, the radioactivity was measured to confirm thatno radioactive material had escaped during heating. The vial was purged with N2 to remove unreacted[11C]CO and, possibly, volatile labelled compounds formed during the reaction. The radioactivity wasmeasured after the purge followed by either analytical HPLC for product selectivity determination orsemi-preparative HPLC purification for 11C-labelled product isolation. Purification was performedusing either column C1 = Phenomenex Kinetex C18 (5 m, 150 10.0 mm) column, C2 = Reprosil-PurBasic C18 (5 m, 150 10.0 mm) column or C3 = Gemini NX C18 (5 m, 250 10.0 mm) columnwith ammonium formate buffer 50 mM (pH 3.5) (A) and acetonitrile (B) as eluents. Run time was20 min with flow 5 mL/min followed by flushing the column with 100% B. After isolation and afinal radioactivity measurement of the 11C-labelled product, an aliquot was analysed to determineradiochemical purity and the identity of the 11C-labelled product was confirmed using the isotopicallyunmodified product as reference. The analytical method was the same for all compounds, 10-90%acetonitrile in 10 min (flow 2 mL/min). Molar activity determinations were based on a calibrationcurve, constructed with isotopically unmodified 20. For full definitions and calculations, see thesupporting materials.
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