Home Cart 0 Sign in  
X

[ CAS No. 1123169-41-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1123169-41-4
Chemical Structure| 1123169-41-4
Chemical Structure| 1123169-41-4
Structure of 1123169-41-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1123169-41-4 ]

Related Doc. of [ 1123169-41-4 ]

Alternatived Products of [ 1123169-41-4 ]

Product Details of [ 1123169-41-4 ]

CAS No. :1123169-41-4 MDL No. :MFCD11858521
Formula : C8H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :UXVYREUIHBIBKO-UHFFFAOYSA-N
M.W :209.04 Pubchem ID :18317814
Synonyms :

Calculated chemistry of [ 1123169-41-4 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 47.24
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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.128 mg/ml ; 0.000611 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.82 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0136 mg/ml ; 0.0000652 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 1123169-41-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1123169-41-4 ]

* 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 [ 1123169-41-4 ]

[ 1123169-41-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1123169-41-4 ]
  • [ 1146395-43-8 ]
  • [ 1146395-40-5 ]
YieldReaction ConditionsOperation in experiment
38% With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; at 150.0℃; for 0.166667h;microwave irradiation; To a solution of 0.10 g (0.37 mmol) of methyl [4-(3-cyclopropylpyrazin-2- yl)phenyl]acetate in 0.75 ml of MeOH was added 0.75 mL (0.75 mmol) of IN LiOH. After Ih at room temperature, the reaction mixture was acidified with 1 N HCl, extracted twice with ethyl acetate. The combined organic layers were washed with brine. The organic layer was dried over Na2SO4, filtered and concentrated in vacuo to afforded 0.080 g (84%) of [4-(3- cyclopropylpyrazin-2-yl)phenyl]acetic acid. ES-MS M+l = 255.1.2-(4-Quinazolin-8-ylphenv?-N-{riR)-l-|"5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethvUacetamide To a suspension of (R)-I -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethylamine bis- HCl (0.75 g, 2.6 mmol), 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenylacetic acid (0.67 g, 2.6 mmol), EDC (0.59 g, 3.1 mmol), and l-hydroxy-7-azabenzotriazole (0.42 g, 3.1 mmol) in <n="44"/>DMF (5 mL) was added diisopropylethylamine (1.8 mL, 10.2 mmol). After stirring for 90 min at room temperature, the reaction mixture was loaded directly onto a silica gel column and purified by normal phase chromatography (20-80% EtOAc/hexanes) to give 2-[4-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)phenyl)]-N-{(lR)-l-[5-(2,2,2-trifluoroethoxy)pyridin-2- yl]ethyl}acetamide (0.77 g, 65%) as a viscous oil that slowly solidified to a white solid. MS (Electrospray): m/z 465.1 (M+H). To a microwave vial containing 2-[4-(4,4,5,5-tetramethyl- 1 ,3 ,2-dioxaborolan-2-yl)phenyl)] -N- { ( 1 R)- 1 - [5 -(2,2,2-trifluoroethoxy)pyridin-2- yl] ethyl }acetamide (50 mg, 0.11 mmol), <strong>[1123169-41-4]8-bromoquinazoline</strong> (25 mg, 0.12 mmol), and bis(triphenylphosphine)palladium(II)chloride (10 mg, 0.01 mmol) in acetonitrile (1 mL) was added aqueous IM sodium carbonate (1 mL, 1.0 mmol) and the mixture was heated in a microwave at 150 C for 10 min. The top organic layer was removed, loaded onto a silica gel column and purified by normal phase chromatography (30-100% EtOAc/hexanes) to give 2-(4- quinazolin-8-ylphenyl)-N- {( 1 R)- 1 -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl} acetamide (21 mg, 38%) as a white solid. 1H NMR (400MHz, CDCl3) delta 9.46 (s, IH), 9.37 (s, IH), 8.25 (d, J=2.4 Hz, IH), 7.96 (m, 2H), 7.75 (m, IH), 7.69 (d, J=8.2 Hz, 2H), 7.44 (d, J=8.2 Hz, 2H), 7.22 (m, 2H), 6.79 (d, J=7.2 Hz, IH), 5.16 (m, IH), 4.37 (q, J=8.0 Hz, 2H), 3.68 (s, 2H), 1.44 (d, J=6.8 Hz, 3H); MS (Electrospray): m/z 467.1 (M+H). FLIPR alphall IP = 19 nM.
  • 2
  • [ 1123169-41-4 ]
  • (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloroquinazolin-7-yl)boronic acid [ No CAS ]
  • tert-butyl 4-(6-chloro-[7,8'-biquinazolin]-4-yl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 120.0℃; for 0.08333330000000001h;Sealed tube; Microwave irradiation; tert-Butyl 4-(6-chloro-[7,8'-biquinazolin]-4-yl)piperazine-1-carboxylate To a solution of (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6- chloroquinazolin-7-yl)boronic acid (108 mg, 1.0 eq.) in dioxane (4 mL) in the sealed tube, <strong>[1123169-41-4]8-bromoquinazoline</strong> (79 mg, 1.3 eq.), PdCl2(dppf) (26 mg, 0,1 eq.) and aqueous Na2CO3 (1M, 2 mL) we added. The resulting mixture was stirred at 120 oC for 5 min in the Microwave Reactor. After cooling down, it was filtered and partitioned between EtOAc and water. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was used directly in the next step.
  • 3
  • [ 1123169-41-4 ]
  • (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloroquinazolin-7-yl)boronic acid [ No CAS ]
  • 1-(4-(6-chloro-7,8’-biquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1123169-41-4 ]

Bromides

Chemical Structure| 1260657-19-9

[ 1260657-19-9 ]

8-Bromoquinazolin-4-amine

Similarity: 0.92

Chemical Structure| 3543-46-2

[ 3543-46-2 ]

5-Bromo-4-phenylpyrimidine

Similarity: 0.86

Chemical Structure| 125096-72-2

[ 125096-72-2 ]

8-Bromo-4-chloroquinazoline

Similarity: 0.85

Chemical Structure| 1201784-87-3

[ 1201784-87-3 ]

5-Bromoquinazolin-4-amine

Similarity: 0.83

Chemical Structure| 89892-21-7

[ 89892-21-7 ]

6-Bromoquinazoline

Similarity: 0.82

Related Parent Nucleus of
[ 1123169-41-4 ]

Quinazolines

Chemical Structure| 1260657-19-9

[ 1260657-19-9 ]

8-Bromoquinazolin-4-amine

Similarity: 0.92

Chemical Structure| 125096-72-2

[ 125096-72-2 ]

8-Bromo-4-chloroquinazoline

Similarity: 0.85

Chemical Structure| 1201784-87-3

[ 1201784-87-3 ]

5-Bromoquinazolin-4-amine

Similarity: 0.83

Chemical Structure| 89892-21-7

[ 89892-21-7 ]

6-Bromoquinazoline

Similarity: 0.82

Chemical Structure| 956100-62-2

[ 956100-62-2 ]

8-Bromo-2-chloroquinazolin-4-amine

Similarity: 0.81