Home Cart 0 Sign in  
X

[ CAS No. 1259224-17-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1259224-17-3
Chemical Structure| 1259224-17-3
Chemical Structure| 1259224-17-3
Structure of 1259224-17-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1259224-17-3 ]

Related Doc. of [ 1259224-17-3 ]

Alternatived Products of [ 1259224-17-3 ]

Product Details of [ 1259224-17-3 ]

CAS No. :1259224-17-3 MDL No. :MFCD19441212
Formula : C10H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ARXAJGOYRWLLNK-UHFFFAOYSA-N
M.W :236.07 Pubchem ID :57347306
Synonyms :

Calculated chemistry of [ 1259224-17-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.83
TPSA : 29.96 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0994 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.406 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.51
Solubility : 0.00733 mg/ml ; 0.000031 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 1259224-17-3 ]

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

Application In Synthesis of [ 1259224-17-3 ]

* 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 [ 1259224-17-3 ]

[ 1259224-17-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3406-77-7 ]
  • [ 1259224-17-3 ]
  • [ 2677829-34-2 ]
YieldReaction ConditionsOperation in experiment
35% With tetraaqua[4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]nickel(II) chloride; (Ir[dF(Me)ppy]2(dtbbpy))PF6; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 15h; Irradiation;
  • 2
  • [ 1259224-17-3 ]
  • [ 2248640-57-3 ]
  • [ 2683583-19-7 ]
YieldReaction ConditionsOperation in experiment
66.2% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 90℃; for 2h; Inert atmosphere; 370 3-[2-Chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridyl)phenyl]phenyl]quinoline-7- carbaldehyde To a solution of 3-bromoquinoline-7-carbaldehyde (25 mg, 0.11 mmol), 6-[2-chloro-3-[2- chloro-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-methoxy-pyridine-3- carbaldehyde (51 mg, 0.11 mmol) and potassium carbonate (44 mg, 0.32 mmol) in degassed dioxane/water (6: 1) was added Pd(PPh3)4 (12 mg, 0.01 mmol) and the mixture was stirred at 90°for 2 hours under N2(g). Water was added and the mixture was extracted into EtOAc three times. The combined organic layers were dried over anhydrous sodium sulfate, concentrated, and purified on silica gel column using EtOAc in hexanes (0 to 20% gradient) to provide 3- [2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridyl)phenyl]phenyl]quinoline-7- carbaldehyde (36 mg, 66.2 %). MS: m/z found 513.1 [M+H]+.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1259224-17-3 ]

Bromides

Chemical Structure| 2089648-96-2

[ 2089648-96-2 ]

3-Bromoquinoline-5-carbaldehyde

Similarity: 0.98

Chemical Structure| 860757-84-2

[ 860757-84-2 ]

3-Bromoquinoline-6-carbaldehyde

Similarity: 0.98

Chemical Structure| 898391-87-2

[ 898391-87-2 ]

8-Bromoquinoline-4-carbaldehyde

Similarity: 0.95

Chemical Structure| 1372096-39-3

[ 1372096-39-3 ]

3-Bromo-1H-indole-6-carbaldehyde

Similarity: 0.91

Chemical Structure| 898391-75-8

[ 898391-75-8 ]

6-Bromoquinoline-4-carbaldehyde

Similarity: 0.91

Aldehydes

Chemical Structure| 2089648-96-2

[ 2089648-96-2 ]

3-Bromoquinoline-5-carbaldehyde

Similarity: 0.98

Chemical Structure| 860757-84-2

[ 860757-84-2 ]

3-Bromoquinoline-6-carbaldehyde

Similarity: 0.98

Chemical Structure| 898391-87-2

[ 898391-87-2 ]

8-Bromoquinoline-4-carbaldehyde

Similarity: 0.95

Chemical Structure| 1372096-39-3

[ 1372096-39-3 ]

3-Bromo-1H-indole-6-carbaldehyde

Similarity: 0.91

Chemical Structure| 898391-75-8

[ 898391-75-8 ]

6-Bromoquinoline-4-carbaldehyde

Similarity: 0.91

Related Parent Nucleus of
[ 1259224-17-3 ]

Quinolines

Chemical Structure| 2089648-96-2

[ 2089648-96-2 ]

3-Bromoquinoline-5-carbaldehyde

Similarity: 0.98

Chemical Structure| 860757-84-2

[ 860757-84-2 ]

3-Bromoquinoline-6-carbaldehyde

Similarity: 0.98

Chemical Structure| 898391-87-2

[ 898391-87-2 ]

8-Bromoquinoline-4-carbaldehyde

Similarity: 0.95

Chemical Structure| 898391-75-8

[ 898391-75-8 ]

6-Bromoquinoline-4-carbaldehyde

Similarity: 0.91

Chemical Structure| 1312139-20-0

[ 1312139-20-0 ]

8-Bromoquinoline-7-carbaldehyde

Similarity: 0.89