Home Cart 0 Sign in  
X

[ CAS No. 1205748-61-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1205748-61-3
Chemical Structure| 1205748-61-3
Chemical Structure| 1205748-61-3
Structure of 1205748-61-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1205748-61-3 ]

Related Doc. of [ 1205748-61-3 ]

Alternatived Products of [ 1205748-61-3 ]

Product Details of [ 1205748-61-3 ]

CAS No. :1205748-61-3 MDL No. :MFCD30536777
Formula : C27H18ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :SVNMSEVGOAHNKQ-UHFFFAOYSA-N
M.W : 419.91 Pubchem ID :58299118
Synonyms :

Calculated chemistry of [ 1205748-61-3 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 126.58
TPSA : 38.67 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.64
Log Po/w (XLOGP3) : 7.51
Log Po/w (WLOGP) : 7.19
Log Po/w (MLOGP) : 5.22
Log Po/w (SILICOS-IT) : 7.09
Consensus Log Po/w : 6.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.63
Solubility : 0.00000992 mg/ml ; 0.0000000236 mol/l
Class : Poorly soluble
Log S (Ali) : -8.16
Solubility : 0.00000293 mg/ml ; 0.000000007 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.87
Solubility : 0.0000000006 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.01

Safety of [ 1205748-61-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1205748-61-3 ]

* 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.

  • Upstream synthesis route of [ 1205748-61-3 ]
  • Downstream synthetic route of [ 1205748-61-3 ]

[ 1205748-61-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108-77-0 ]
  • [ 2113-57-7 ]
  • [ 1205748-61-3 ]
YieldReaction ConditionsOperation in experiment
84%
Stage #1: With magnesium In tetrahydrofuran for 1.5 h; Heating
Stage #2: at 20℃; for 12 h;
5.2 g Magnesium (0.215 mol) was introduced in 500 ml 4-necked flask, 50 g of bromobiphenyl (214 mmol) in 200 ml THF was added dropwise. The reaction mixture was heated for 1.5 h and then subsequently cooled to room temperature. Cyanuric chloride (17.2 g, 93 mmol) in 150 ml THF was introduced to the second flask,and cooled to 0°C. Grignard reagent was added, and the mixture was stirred at room temperature for 12 h. After this, 150 ml of HCl was added to the reaction mixture, aqueous phase was extracted 3 times with dichloromethane. The combined organic phases washed with water, dried using Na2SO4 and evaporated. Then the residue was recrystallized from EtOH. The yield is 32.8 g (78 mmol, 84percent).
65%
Stage #1: With magnesium In tetrahydrofuran for 2 h; Reflux
Stage #2: at 0 - 20℃; for 16 h;
In THF (20ml), was prepared 3-bromo-1,1'-biphenyl (10.73l, 64.3mmol) and Mg (4.69g, 193mmol) and then refluxed for 2 hours [1,1' biphenyl]-3-solution in THF (80ml) of the Il magnesium bromide was added dropwise at 0 to a solution of 2,4,6-trichloro-1,3,5-triazine (3.96g, 21.45mmol). The reaction mixture was slowly warmed to room temperature, and stirred for 16 hours and quenched with 10percent aqueous HCl. Extracted with DCM, washed with water, and dried with sodium sulfate (Na2SO4). Evaporation of the solvent by silica gel column chromatography using heptane / DCM as eluent (9/1 ~ 7/3, v / v), purified the crude product as a white solid of 2,4-di-([1,1'-biphenyl]-3-yl)-6-chloro-1,3,5-triazine (2.30g, 65percent)
Reference: [1] Patent: KR2016/28524, 2016, A, . Location in patent: Paragraph 0221-0223
[2] Patent: JP2016/6039, 2016, A, . Location in patent: Paragraph 0109; 0110
  • 2
  • [ 2113-57-7 ]
  • [ 506-77-4 ]
  • [ 1205748-61-3 ]
YieldReaction ConditionsOperation in experiment
84%
Stage #1: With magnesium In tetrahydrofuran at 20℃; for 1.5 h;
Stage #2: at 0 - 20℃; for 12 h;
Magnesium (0.215 mol) of 5.2 g ofInitially, 500 ml 4- nine (four-necked) Introduced into the flask, and 200 ml of THF in 50 gA solution of bromobiphenyl (214 mmol) was slowly added dropwise thereto.Heating for 1.5 hours at the boiling point of the reaction mixture, andThen allowed to cool to room temperature.The cyanogen chloride (cyanogenchloride) (17.2 g, 93 mmol) in 150 ml of THF First it introduced into a second flask and cooled to 0 . Then, the coolingIt was added dropwise a Grignard (Grignard) reagent at this temperature and the mixture was stirred at room temperature for 12 hours.After said time, and extracted three times, the aqueous phase was added to 150 ml of HCl to the reaction mixture with dichloromethane.Washing the organic phase with water, combined, dried over Na2SO4, and evaporated.The residue was recrystallized from EtOH. The yield was 32.8 g (78 mmol, 84percent).
Reference: [1] Patent: KR2015/93836, 2015, A, . Location in patent: Paragraph 0217-0219
  • 3
  • [ 108-77-0 ]
  • [ 103068-18-4 ]
  • [ 1205748-61-3 ]
YieldReaction ConditionsOperation in experiment
89% at 0 - 20℃; Inert atmosphere General procedure: 295g (1.6mol, 1.0eq) of 2,4,6-trichloro-1 ,3,5-triazine [108-77-0] 1 are solved in 800ml dried THF in a four-necked flask under an inert atmosphere. The solution is cooled with an ice bath to about 0°C and 800ml (1.6mol, 1.0eq) of a 2mol/l phenylmagnesiumchloride solution are added slowly to maintain the temperature below 10°C. Then, the mixture is stirred at room temperature overnight and after the reaction had finished, 800ml of toluene and 1.2L of HCI 2percent are added. The organic phase is separated, extracted three times with water and dried over sodium sulfate. The solvent is evaporated under reduced pressure until the product precipitates. After washing the solid with ethanol, 242g (1.1mol, 67percent) of the desired product 3a are obtained. Other examples are obtained analogously:
55% at 0℃; 100.0 g (542.3 mmol) of cyanuric chloride and 700 mL of anhydrous THF were put in a 2 L flask, 361.4 mL of 3-Biphenylmagnesium bromide (3 M) was added thereto, and the mixture was slowly added thereto in a dropwise fashion at 0° C. When a reaction was complete, water was poured into the reaction solution, the mixture was stirred for 30 minutes, and an organic layer therefrom was separated, concentrated after removing moisture by using magnesium sulfate, and purified with methanol and hexane to obtain white solid Intermediate 5-1 (122.9 g, yield of 55percent). (0188) calcd. C27H18ClN3: C, 77.23; H, 4.32; Cl, 8.44; N, 10.01; found: C, 77.25; H, 4.31; Cl, 8.44; N, 10.00.
Reference: [1] Patent: WO2017/16630, 2017, A1, . Location in patent: Page/Page column 50; 51
[2] Patent: US2017/317293, 2017, A1, . Location in patent: Paragraph 0185-0188
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1205748-61-3 ]

Aryls

Chemical Structure| 1700-02-3

[ 1700-02-3 ]

2,4-Dichloro-6-phenyl-1,3,5-triazine

Similarity: 0.93

Chemical Structure| 1443049-86-2

[ 1443049-86-2 ]

2-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.76

Chemical Structure| 1443049-84-0

[ 1443049-84-0 ]

2-(3'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.75

Chemical Structure| 1443049-83-9

[ 1443049-83-9 ]

2-(3'-Chloro-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.75

Chemical Structure| 14544-47-9

[ 14544-47-9 ]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trianiline

Similarity: 0.75

Chlorides

Chemical Structure| 1700-02-3

[ 1700-02-3 ]

2,4-Dichloro-6-phenyl-1,3,5-triazine

Similarity: 0.93

Chemical Structure| 1443049-86-2

[ 1443049-86-2 ]

2-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.76

Chemical Structure| 1443049-84-0

[ 1443049-84-0 ]

2-(3'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.75

Chemical Structure| 1443049-83-9

[ 1443049-83-9 ]

2-(3'-Chloro-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.75

Chemical Structure| 59870-43-8

[ 59870-43-8 ]

2-Chloroquinazolin-4-amine

Similarity: 0.75

Related Parent Nucleus of
[ 1205748-61-3 ]

Triazines

Chemical Structure| 1700-02-3

[ 1700-02-3 ]

2,4-Dichloro-6-phenyl-1,3,5-triazine

Similarity: 0.93

Chemical Structure| 1443049-86-2

[ 1443049-86-2 ]

2-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.76

Chemical Structure| 1443049-84-0

[ 1443049-84-0 ]

2-(3'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.75

Chemical Structure| 1443049-83-9

[ 1443049-83-9 ]

2-(3'-Chloro-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.75

Chemical Structure| 14544-47-9

[ 14544-47-9 ]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trianiline

Similarity: 0.75