Home Cart 0 Sign in  
X

[ CAS No. 1256806-36-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1256806-36-6
Chemical Structure| 1256806-36-6
Chemical Structure| 1256806-36-6
Structure of 1256806-36-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1256806-36-6 ]

Related Doc. of [ 1256806-36-6 ]

Alternatived Products of [ 1256806-36-6 ]

Product Details of [ 1256806-36-6 ]

CAS No. :1256806-36-6 MDL No. :MFCD18257155
Formula : C10H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANZOUZGYCRVCPT-UHFFFAOYSA-N
M.W : 252.06 Pubchem ID :82572023
Synonyms :

Calculated chemistry of [ 1256806-36-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.4
TPSA : 50.19 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0736 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.111 mg/ml ; 0.000441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0295 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.4

Safety of [ 1256806-36-6 ]

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 [ 1256806-36-6 ]

* 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 [ 1256806-36-6 ]

[ 1256806-36-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1256806-36-6 ]
  • [ 2434670-72-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C 3.1: osmium(VIII) oxide; sodium periodate / water; <i>tert</i>-butyl alcohol; tetrahydrofuran / 16 h / 0 - 25 °C 4.1: ethanol / 4 h / 60 °C
  • 2
  • [ 1256806-36-6 ]
  • [ 2434670-86-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C
  • 3
  • [ 1256806-36-6 ]
  • [ 2434670-87-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C 3.1: osmium(VIII) oxide; sodium periodate / water; <i>tert</i>-butyl alcohol; tetrahydrofuran / 16 h / 0 - 25 °C
  • 4
  • [ 1256806-36-6 ]
  • [ 2434670-73-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 16 h / 20 - 25 °C 1.2: 20 h 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,2-dimethoxyethane; water / 16 h / 110 °C 3.1: osmium(VIII) oxide; sodium periodate / water; <i>tert</i>-butyl alcohol; tetrahydrofuran / 16 h / 0 - 25 °C 4.1: ethanol / 4 h / 60 °C 5.1: sodium acetate / ethanol / 16 h / 50 °C
  • 5
  • [ 461-82-5 ]
  • [ 1256806-36-6 ]
  • [ 2434670-85-4 ]
YieldReaction ConditionsOperation in experiment
2.5 g Stage #1: 4-(trifluoromethoxy)aniline; 6-bromoisoquinoline-1-carboxylic acid With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20 - 25℃; for 16h; Stage #2: 4-(trifluoromethoxy)aniline With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 20h; C-1.1 Step 1 : 6-bromo-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1 -carboxamide To a stirred solution of 6-bromoisoquinoline-1 -carboxylic acid (1.68 g) and 4- (trifluoromethoxy)aniline (1.2 g) in CH2CI2 (20 mL) were added EDCI (1.53 g) and DMAP (0.81 g) and the reaction mixture was stirred at r.t. for 16 h. An additional portion of and 4- (trifluoromethoxy)aniline (0.9 mL) and EDCI (0.2 g) were added and the reaction was stirred for an additional 20 h. The reaction mixture was then quenched with a solution of aq. HCI (1 M) then extracted with CFhCh. The organic phase was dried over MgS04, filtered and concentrated and used without further purification (2.5 g). LC/MS (method 1 ): Rt : 1.47 min; MS: m / z = 410 (M+).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1256806-36-6 ]

Bromides

Chemical Structure| 1253654-73-7

[ 1253654-73-7 ]

5-Bromoisoquinoline-1-carboxylic acid

Similarity: 0.94

Chemical Structure| 1211526-84-9

[ 1211526-84-9 ]

4-Bromo-3-methylpicolinic acid

Similarity: 0.86

Chemical Structure| 886365-43-1

[ 886365-43-1 ]

5-Bromo-3-methylpicolinic acid

Similarity: 0.82

Chemical Structure| 30766-03-1

[ 30766-03-1 ]

4-Bromopicolinic acid

Similarity: 0.78

Chemical Structure| 1196154-93-4

[ 1196154-93-4 ]

4-Bromo-5-methylpicolinic acid

Similarity: 0.78

Carboxylic Acids

Chemical Structure| 1253654-73-7

[ 1253654-73-7 ]

5-Bromoisoquinoline-1-carboxylic acid

Similarity: 0.94

Chemical Structure| 1211526-84-9

[ 1211526-84-9 ]

4-Bromo-3-methylpicolinic acid

Similarity: 0.86

Chemical Structure| 886365-43-1

[ 886365-43-1 ]

5-Bromo-3-methylpicolinic acid

Similarity: 0.82

Chemical Structure| 30766-03-1

[ 30766-03-1 ]

4-Bromopicolinic acid

Similarity: 0.78

Chemical Structure| 1196154-93-4

[ 1196154-93-4 ]

4-Bromo-5-methylpicolinic acid

Similarity: 0.78

Related Parent Nucleus of
[ 1256806-36-6 ]

Isoquinolines

Chemical Structure| 1253654-73-7

[ 1253654-73-7 ]

5-Bromoisoquinoline-1-carboxylic acid

Similarity: 0.94

Chemical Structure| 6624-49-3

[ 6624-49-3 ]

Isoquinoline-3-carboxylic acid

Similarity: 0.74

Chemical Structure| 1823254-04-1

[ 1823254-04-1 ]

4-Bromoisoquinoline-8-carboxylic acid

Similarity: 0.69

Chemical Structure| 1082674-24-5

[ 1082674-24-5 ]

6-Bromoisoquinoline-1-carbonitrile

Similarity: 0.68

Chemical Structure| 34784-05-9

[ 34784-05-9 ]

6-Bromoisoquinoline

Similarity: 0.68