Home Cart 0 Sign in  
X

[ CAS No. 125096-73-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 125096-73-3
Chemical Structure| 125096-73-3
Chemical Structure| 125096-73-3
Structure of 125096-73-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 125096-73-3 ]

Related Doc. of [ 125096-73-3 ]

Alternatived Products of [ 125096-73-3 ]

Product Details of [ 125096-73-3 ]

CAS No. :125096-73-3 MDL No. :MFCD09954865
Formula : C8H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JMEUDFPLOIQUOL-UHFFFAOYSA-N
M.W : 290.49 Pubchem ID :14397531
Synonyms :

Calculated chemistry of [ 125096-73-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.27
TPSA : 25.78 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.24
Solubility : 0.0166 mg/ml ; 0.0000573 mol/l
Class : Moderately soluble
Log S (Ali) : -3.36
Solubility : 0.126 mg/ml ; 0.000435 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00377 mg/ml ; 0.000013 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 125096-73-3 ]

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 [ 125096-73-3 ]

* 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.

  • Downstream synthetic route of [ 125096-73-3 ]

[ 125096-73-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6318-37-2 ]
  • [ 125096-73-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
70% In pyridine for 4h; Heating;
  • 2
  • [ 125096-73-3 ]
  • [ 1784763-10-5 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
55% In pyridine for 4h; Heating;
  • 3
  • [ 125096-73-3 ]
  • [ 2360559-78-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
70% In pyridine for 4h; Heating;
  • 4
  • [ 125096-73-3 ]
  • [ 1055978-68-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
45% In pyridine for 4h; Heating;
  • 5
  • [ 77150-36-8 ]
  • [ 125096-73-3 ]
YieldReaction ConditionsOperation in experiment
34.8 g Stage #1: 8-iodoquinazolin-4(1H)-one With trichlorophosphate for 8h; Reflux; Stage #2: With dihydrogen peroxide In lithium hydroxide monohydrate 2 Comparative Example 2 Tosylic acid dihydrate (0.038 g) was added to a suspension of 2-amino-3-iodobenzamide (0.513 g) supplemented with methyl orthoformate (5 ml) and NMP (1 ml), and the mixture was heated to reflux for 3 hours. After cooling, water was added to the reaction solution, and the deposit was filtrated and dried under reduced pressure to obtain 8-iodoquinazolin-4(1H)-one (0.481 g). Phosphorus oxychloride (10 ml) was added to the obtained 8-iodoquinazolin-4(1H)-one (1.17 g), and the mixture was heated to reflux for 8 hours. The solvent was distilled off under reduced pressure, and chloroform was added to the residue. The reaction solution was neutralized with an aqueous sodium hydroxide solution with cooling in an ice bath and partitioned into organic and aqueous layers. The organic layer was washed with brine. The organic layer thus washed was dried over anhydrous sodium sulfate. Then, the solvent was distilled off, and the residue was purified by neutral silica gel column chromatography (chloroform/ethyl acetate) to obtain 4-chloro-8-iodoquinazoline (0.946 g). 4-(4-Chloroquinazolin-8-yl)-2-(4-hydroxycyclohexylamino)benzonitrile was obtained according to Example 2(1) using the obtained 4-chloro-8-iodoquinazoline instead of compound (1b) and PdCl2dppf instead of Pd(PPh3)4. A compound of Comparative Example 2 was obtained as a pale yellow solid (yield based on 5 steps: 10%) according to Example 79 using the obtained 4-(4-chloroquinazolin-8-yl)-2-(4-hydroxycyclohexylamino)benzonitrile instead of compound (4b) and 3-quinolineboronic acid instead of 3-(tert-butylamino)-4-cyanophenylboronic acid pinacol ester.
With dichlorosulfoxide In N,N-dimethyl-formamide at 90℃; for 14h; 6.3 third step Compound 6-3 (370 mg, 1.36 mmol) was added to N,N-dimethylformamide (0.1 mL), then thionyl chloride (4 mL) was added, and the reaction solution was stirred at 90 degrees Celsius for 14 hours.The reaction solution was cooled to room temperature and concentrated under reduced pressure.Toluene (20 mL) was added to the residue obtained by concentration under reduced pressure, and the mixture was washed once with saturated sodium bicarbonate (20 mL).The organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure to obtain crude compound 6-4.
  • 6
  • [ 20776-55-0 ]
  • 4-chloro-8-iodoquinazoline [ No CAS ]
  • 7
  • [ 437998-32-8 ]
  • [ 125096-73-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / 1-methyl-pyrrolidin-2-one / 3 h / Reflux 2: trichlorophosphate / 8 h / Reflux
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / 1-methyl-pyrrolidin-2-one / 12 h / 110 °C 2: dichlorosulfoxide / N,N-dimethyl-formamide / 14 h / 90 °C
  • 8
  • [ 912762-85-7 ]
  • [ 125096-73-3 ]
  • [ 2771136-45-7 ]
YieldReaction ConditionsOperation in experiment
With anhydrous sodium carbonate In isopropanol at 60℃; for 15h; 6.4 the fourth step Compound 6-4 (220 mg, 757 μmol) and Intermediate B (205 mg, 757 μmol) were dissolved in isopropanol (5 mL) and sodium carbonate (161 mg, 1.51 mmol) was added.The reaction solution was stirred at 60 degrees Celsius for 15 hours.The reaction solution was concentrated under reduced pressure, and the obtained crude product was separated and purified by column chromatography (eluent: petroleum ether/ethyl acetate, 10/14/1, V/V) to obtain compound 6-5.
  • 9
  • [ 125096-73-3 ]
  • [ 2771136-46-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: anhydrous sodium carbonate / isopropanol / 15 h / 60 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; tripotassium phosphate tribasic / lithium hydroxide monohydrate; N,N-dimethyl-formamide / 16 h / 85 °C
  • 10
  • [ 125096-73-3 ]
  • [ 2771136-12-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: anhydrous sodium carbonate / isopropanol / 15 h / 60 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; tripotassium phosphate tribasic / lithium hydroxide monohydrate; N,N-dimethyl-formamide / 16 h / 85 °C 3: hydrogenchloride / ethyl acetate / 0.67 h / 20 °C
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 125096-73-3 ]

Chlorides

Chemical Structure| 98436-53-4

[ 98436-53-4 ]

4-Chloro-6,8-diiodoquinazoline

Similarity: 0.98

Chemical Structure| 959237-40-2

[ 959237-40-2 ]

2,4-Dichloro-8-iodoquinazoline

Similarity: 0.92

Chemical Structure| 98556-31-1

[ 98556-31-1 ]

4-Chloro-6-iodoquinazoline

Similarity: 0.92

Chemical Structure| 1222373-90-1

[ 1222373-90-1 ]

5-Chloro-8-iodopyrido[4,3-d]pyrimidine

Similarity: 0.90

Chemical Structure| 202197-78-2

[ 202197-78-2 ]

4-Chloro-7-iodoquinazoline

Similarity: 0.90

Iodides

Chemical Structure| 98436-53-4

[ 98436-53-4 ]

4-Chloro-6,8-diiodoquinazoline

Similarity: 0.98

Chemical Structure| 959237-40-2

[ 959237-40-2 ]

2,4-Dichloro-8-iodoquinazoline

Similarity: 0.92

Chemical Structure| 98556-31-1

[ 98556-31-1 ]

4-Chloro-6-iodoquinazoline

Similarity: 0.92

Chemical Structure| 1222373-90-1

[ 1222373-90-1 ]

5-Chloro-8-iodopyrido[4,3-d]pyrimidine

Similarity: 0.90

Chemical Structure| 202197-78-2

[ 202197-78-2 ]

4-Chloro-7-iodoquinazoline

Similarity: 0.90

Related Parent Nucleus of
[ 125096-73-3 ]

Quinazolines

Chemical Structure| 98436-53-4

[ 98436-53-4 ]

4-Chloro-6,8-diiodoquinazoline

Similarity: 0.98

Chemical Structure| 959237-40-2

[ 959237-40-2 ]

2,4-Dichloro-8-iodoquinazoline

Similarity: 0.92

Chemical Structure| 98556-31-1

[ 98556-31-1 ]

4-Chloro-6-iodoquinazoline

Similarity: 0.92

Chemical Structure| 202197-78-2

[ 202197-78-2 ]

4-Chloro-7-iodoquinazoline

Similarity: 0.90

Chemical Structure| 959237-13-9

[ 959237-13-9 ]

4-Chloro-5-iodoquinazoline

Similarity: 0.87