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[ CAS No. 102-49-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 102-49-8
Chemical Structure| 102-49-8
Structure of 102-49-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 102-49-8 ]

CAS No. :102-49-8 MDL No. :MFCD00008114
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :IXHNFOOSLAWRBQ-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :1608
Synonyms :

Calculated chemistry of [ 102-49-8 ]      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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.236 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.375 mg/ml ; 0.00213 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 : 1.17

Safety of [ 102-49-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 102-49-8 ]

* 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 [ 102-49-8 ]

[ 102-49-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 3034-48-8 ]
  • [ 102-49-8 ]
  • [ 50591-77-0 ]
  • 2
  • [ 1004-38-2 ]
  • [ 50-00-0 ]
  • [ 102-49-8 ]
  • [ 79988-70-8 ]
  • [ 79988-60-6 ]
  • 3
  • [ 320-72-9 ]
  • [ 102-49-8 ]
  • N-(3,4-dichlorobenzyl)-3,5-dichlorosalicylamide [ No CAS ]
  • 4
  • [ 76872-23-6 ]
  • [ 102-49-8 ]
  • 2-chloro-6-methyl-4-(3,4-dichlorobenzylamino)-thieno-[2,3-d]-pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 55 Following the procedure of Example 1, the reaction of 3,4-dichlorobenzylamine with 2,4-dichloro-6-methyl-thieno-[2,3-d]-pyrimidine yields 2-chloro-6-methyl-4-(3,4-dichlorobenzylamino)-thieno-[2,3-d]-pyrimidine.
  • 5
  • [ 56844-38-3 ]
  • [ 102-49-8 ]
  • 2-chloro-5-methyl-4-(3,4-dichlorobenzylamino)-thieno-[2,3-d]-pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 56 Following the procedure of Example 1, the reaction of 3,4-dichlorobenzylamine with <strong>[56844-38-3]2,4-dichloro-5-methyl-thieno-[2,3-d]-pyrimidine</strong> yields 2-chloro-5-methyl-4-(3,4-dichlorobenzylamino)-thieno-[2,3-d]-pyrimidine.
  • 6
  • [ 1184-90-3 ]
  • [ 102-49-8 ]
  • [ 1415910-66-5 ]
  • 7
  • [ 21279-62-9 ]
  • [ 102-49-8 ]
  • 3-[(3,4-dichlorobenzyl)amino]pyrazine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
24% With triethylamine; In tetrahydrofuran; at 70℃; for 15.0h; General procedure: Compounds 1-6 were prepared according to conventional organic synthesis methods. 3-Chloropyrazine-2-carboxamide (1.27 mmol) was dissolved in THF (20 mL) in a round bottom flask and after that treated with two equivalents of the corresponding benzylamine and an equimolar amount of triethylamine. The reaction was conducted with continuous stirring and heating (70 C) under reflux in an oil bath for 15 h. Compounds 7-15 were synthesised using a microwave reactor with a focused field. 3-Chloropyrazine-2-carboxamide (1.27 mmol) was put into a thick-walled tube together with the corresponding benzylamine (2.54 mmol), pyridine (1.27 mmol), methanol (approx. 5 mL) and a magnetic stir bar and then sealed with a special cap. The reaction parameters were set according to the previously published paper as follows-140 C, 30 min, 200 W [29]. Reaction progress was checked by TLC (hexane:ethyl acetate-1:1). Regardless of the synthesis method used,all reaction mixtures were adsorbed on silica and subjected to preparative flash chromatography (hexane and ethyl acetate, gradient elution, detection wavelengths 260 nm and 280 nm). Products were recrystallized from ethanol or ethanol and water if necessary. All final substances were chemically characterized (1H-NMR, 13C-NMR, IR, melting point and elemental analysis).
  • 8
  • [ 31872-62-5 ]
  • [ 102-49-8 ]
  • N-[(3,4-dichlorophenyl)methyl]-3-nitropyridin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% In isopropyl alcohol;Reflux; <strong>[31872-62-5]4-Methoxy-3-nitropyridine</strong> (5.4g, 35mmoles) was suspended in isopropanol (30ml) and 3,4-dichlorbenzylamine (9.25g, 53mmoles) was added in isopropanol (10ml). Heated to reflux overnight. Allowed to cool to room temperature and filtered off the pale yellow solid. Washed with isopropanol and dried in a desiccator (8.9g). Took up in DCM (80ml), filtered and evaporated to give product as a yellow solid. (5.9g, 57%) (0572) [00293] 1H NMR (CDCh ppm) d 9.3 (s, 1 H0, 8.6 (m, 1 H), 8.3 (d, 1 H, J = 6 Hz), 7.5 (d, 1 H, J = 9 Hz), 7.45 (d, 1 H, J = 2.5 Hz), 7.2 (d of d, 1 H, J = 2, 9 Hz), 6.65 (d, 1 H, J = 6 Hz), 4.55 (d, 1 H, J = 6 Hz)
  • 9
  • [ 102-49-8 ]
  • [ 53554-29-3 ]
  • C14H13Cl2N3O3 [ No CAS ]
  • 10
  • [ 117-21-5 ]
  • [ 102-49-8 ]
  • 4-chloro-2-(3,4-dichlorobenzyl)isoindoline-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With acetic acid; at 110℃; for 4h; General procedure: The starting materials 1 and 2 were commercially available (Energy Chemical, Shanghai, China).Compound 2 (3.72 mmol) was added to a stirred solution of compound 1 (3.38 mmol) in glacial aceticacid (10 mL). The reaction mixture was then stirred at 110 C for 4 h. After completion of the reaction,the solvent was evaporated, and the residue was purified on a silica gel column chromatography andeluted with ethyl acetate/petroleum ether (bp 60-90 C) (1:3, v/v) to give compounds 3.
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