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[ CAS No. 51-36-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51-36-5
Chemical Structure| 51-36-5
Structure of 51-36-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51-36-5 ]

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Product Details of [ 51-36-5 ]

CAS No. :51-36-5 MDL No. :MFCD00002494
Formula : C7H4Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CXKCZFDUOYMOOP-UHFFFAOYSA-N
M.W : 191.01 Pubchem ID :5811
Synonyms :

Calculated chemistry of [ 51-36-5 ]      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 : 43.42
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.107 mg/ml ; 0.00056 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0681 mg/ml ; 0.000357 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 : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 51-36-5 ]

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 [ 51-36-5 ]

* 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 [ 51-36-5 ]

[ 51-36-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 10203-08-4 ]
  • [ 60211-57-6 ]
  • [ 51-36-5 ]
  • 2
  • [ 51-36-5 ]
  • [ 917-54-4 ]
  • [ 14401-72-0 ]
  • [ 184970-30-7 ]
  • 3
  • [ 51-36-5 ]
  • [ 60211-57-6 ]
YieldReaction ConditionsOperation in experiment
86.9% With borane-THF; In tetrahydrofuran; at 0 - 20℃; for 2h; 3,5-Dichlorobenzoic acid 2a (5.0 g, 26.32 mmol) was dissolved in 50 mL of tetrahydrofuran, and a borane tetrahydrofuran solution (52.6 mL, 52.64 mmol, 1 M/THF) was added dropwise at 0 C, and the mixture was reacted at room temperature for 2 hours. At 0 C, 50 mL of 10% sodium hydroxide solution was added to quench the reaction. The organic layer was washed with a saturated sodium chloride solution (50 mL). Methanol 6a (4.0 g, white solid), yield: 86.9%
  • 4
  • [ 14401-72-0 ]
  • aqueous KOH-solution [ No CAS ]
  • [ 51-36-5 ]
  • 5
  • [ 56961-85-4 ]
  • [ 7732-18-5 ]
  • Ca(OH)2 [ No CAS ]
  • [ 60211-57-6 ]
  • [ 51-36-5 ]
  • 6
  • [ 620611-27-0 ]
  • [ 51-36-5 ]
  • [ 918431-94-4 ]
YieldReaction ConditionsOperation in experiment
fe/Y-butyl 4-((3 ,5-dichlorobenzamido)methyl)-4-fluoropiperidine- 1 -carboxylate (4-5); 1-Hydroxybenzotriazole (6.27 g, 46.4 mmol) and 3,5-dichlorobenzoic acid (8.13 g, 42.6 mmol) were suspended in 210 mL dry CH2Cl2. Diisopropylethylamine (13.5 mL, 77.4 mmol) was added and all compounds went into solution. Amine 4-4 (10.4 g crude, 38.7 mmol) was added in 210 mL dry CH2CI2. PS-carbodiimide resin (59.5 g, 77.4 mmol) was then added and the mixture was stirred for 14 h. MP-carbonate resin (41.8 g, 120 mmol) was added and stirring was resumed for 3 h. The reaction was then filtered to remove resin and concentrated in vacuo, yielding 22.2 g of crude 4-5 as a viscous yellow oil. The crude amide 4-5 was carried forward. 1HNMR (CDCl3, 300 MHz): 7.94 (d, J= 1.8 Hz, IH),7.66 (d, J= 1.8 Hz, 2H), 6.44 (br t, IH)5 3.93 (br, 2H), 3.65 (br, 2H), 3.12 (br t, 2H), 1.83 (br t, 2H), 1.67 (m, 2H), 1.46 (s, 9H); MS (Electrospray): m/z 427.1 (M+Na), 349.1 (M-t-Bu+H).
  • 7
  • [ 51-36-5 ]
  • [ 3290-06-0 ]
YieldReaction ConditionsOperation in experiment
98.8% The method for synthesizing 3,5-dichlorobenzyl chloride includes the following steps:1) Under a argon atmosphere, add 1 mol of 3,5-dichlorobenzoic acid, anhydrous THF and sodium borohydride to the reaction vessel.The temperature was raised to 60 C for 12 min, potassium chloride, polyethylene glycol 200 and sodium hydroxide aqueous solution of pH=14 were added to start ultrasonic assist, and the ultrasonic power and frequency were 420 W and 60 KHz, respectively.The control temperature is 110 C, the reaction pressure is maintained at 2 atmospheres, and the reaction is completed for 4 hours;The ratio of 3,5-dichlorobenzoic acid to sodium borohydride and potassium chloride is 1:0.42:1.4; 3,5-dichlorobenzoic acid and anhydrous THF,The amount ratio of the aqueous sodium hydroxide solution was 1 mmol: 2 ml: 0.8 ml.2) After cooling the system, about 2 times the volume of the reaction solution of ethyl acetate is added, the insoluble matter is removed by filtration, and the layers are separated. The organic phase is dried over anhydrous magnesium sulfate and concentrated.Recrystallization gave the product in a molar yield of 98.8% and HPLC purity 98.1%.
  • 8
  • [ 56461-98-4 ]
  • [ 51-36-5 ]
  • 9
  • [ 463-73-0 ]
  • [ 51-36-5 ]
  • [ 60211-57-6 ]
YieldReaction ConditionsOperation in experiment
10.5 g (74%) With sodium tetrahydroborate; triethanolamine; (i) 3,5-Dichlorobenzyl Alcohol Prepared according to the method described in Example X(i) above from 3,5-dichlorobenzoic acid (15.3 g; 80 mmol), TEA (8.9 g; 88 mmol), i-Bu chloroformate (12 g; 88 mmol) and NaBH4 (9.0 g; 240 mmol), yielding 10.5 g (74%) of sub-title compound. 1H-NMR (400 MHz; CDCl3): delta 7.27 (t, 1H); 7.28 (d, 2H); 4.68 (s, 2H).
  • 10
  • [ 51-36-5 ]
  • [ 162167-97-7 ]
  • [ 1416984-77-4 ]
  • 11
  • [ 392331-66-7 ]
  • [ 51-36-5 ]
  • [ 1416984-83-2 ]
  • 12
  • [ 51-36-5 ]
  • [ 594839-88-0 ]
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