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Chemistry
Heterocyclic Building Blocks
Isoquinolines
4,6-Dibromo-1,2-dihydroisoquinolin-1-one
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Isoquinolines
Bromides Ketones

[ CAS No. 1254514-08-3 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1254514-08-3
Chemical Structure| 1254514-08-3
Chemical Structure| 1254514-08-3
Structure of 1254514-08-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1254514-08-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1254514-08-3 ]

SDS
Alternatived Products of [ 1254514-08-3 ]

Product Details of [ 1254514-08-3 ]

CAS No. :1254514-08-3 MDL No. :MFCD18426476
Formula : C9H5Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :302.95 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 1254514-08-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.97
TPSA : 32.86 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.046 mg/ml ; 0.000152 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.523 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00152 mg/ml ; 0.00000501 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 1254514-08-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1254514-08-3 ]

* 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 [ 1254514-08-3 ]

[ 1254514-08-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1254514-08-3 ]
  • [ 1988724-67-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C / Inert atmosphere 1.2: 24 h / 25 °C 2.1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 16 h / 80 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: BASILEA PHARM INT; BASILEA PHARMACEUTICA - WO2016/128465, 2016, A1
  • 2
  • [ 1254514-08-3 ]
  • [ 1988724-68-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C / Inert atmosphere 1.2: 24 h / 25 °C 2.1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 16 h / 80 °C / Inert atmosphere 3.1: tris-(dibenzylideneacetone)dipalladium(0); dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate tribasic trihydrate / water; 1,4-dioxane / 0.5 h / 110 °C / Inert atmosphere; Sealed tube; Microwave irradiation
Reference： [1]Current Patent Assignee: BASILEA PHARM INT; BASILEA PHARMACEUTICA - WO2016/128465, 2016, A1
  • 3
  • [ 1254514-08-3 ]
  • [ 1988721-95-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C / Inert atmosphere 1.2: 24 h / 25 °C 2.1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 16 h / 80 °C / Inert atmosphere 3.1: tris-(dibenzylideneacetone)dipalladium(0); dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate tribasic trihydrate / water; 1,4-dioxane / 0.5 h / 110 °C / Inert atmosphere; Sealed tube; Microwave irradiation 4.1: trifluoroacetic acid / dichloromethane / 2 h / 25 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: BASILEA PHARM INT; BASILEA PHARMACEUTICA - WO2016/128465, 2016, A1
  • 4
  • [ 1254514-08-3 ]
  • [ 76513-69-4 ]
  • [ 1988724-66-8 ]
YieldReaction ConditionsOperation in experiment
90 mg Stage #1: 4,6-dibromo-2H-isoquinolin-1-one With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Inert atmosphere; Stage #2: (2-trimethylethylsilylethoxy)methyl chloride In N,N-dimethyl-formamide; mineral oil at 25℃; for 24h; 4,6-Dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin- 1-one Under nitrogen atmosphere, a mixture of 100 mg (0.66 mmol) of 4, 6-dibromo-2H-isoquinolin-1-one and26 mg (60% dispersion in mineral oil, 0.66 mmol) of NaH in 10 mL of DMF was stirred at 0°C for 30 minutes. Then 0.09 ml. (0.5 mmol) of SEMC1 was added. After stirring at 25°C for 24 h, the reaction mixture was concentrated under vacuum and the residue was purified by silica gel column chromatography (PE/EA = 10/1) to afford 90 mg of the product as a colorless oil.MS (ESI+): 431.9 [M+H].‘H NMR (400 MHz, DMSO-d6) ppm: 8.20 (d, J = 8.4 Hz, 1H), 8.01 (s, 1H), 7.88 (d, J = 2.0 Hz, 1H),7.81 (dd, J1 = 2.0 Hz, J2 = 8.4 Hz, 1H), 5.33 (s, 2H), 3.60 (t, J = 8.0 Hz, 2H), 0.88 (t, J = 8.0 Hz, 2H), -0.05 (s, 9H)
Reference： [1]Current Patent Assignee: BASILEA PHARM INT; BASILEA PHARMACEUTICA - WO2016/128465, 2016, A1 Location in patent: Page/Page column 80
  • 5
  • [ 82827-09-6 ]
  • 4,6-dibromo-2H-isoquinolin-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
200 mg With N-Bromosuccinimide; In acetonitrile; at 90℃; for 5h;Inert atmosphere; Under nitrogen atmosphere, 200mg (0.89 mmol) of 6-Bromo-2H-isoquinolin-1-one (CAS 82827-09-6)was dissolved in 30 mL of ACN and the mixture was refluxed at 90C. Then a solution of 191 mg (1.07mmol) ofNBS in 10 ml. of ACN was added dropwise. After addition, the mixture was refluxed at 90C for additional 5 h and then cooled to 25C. The resulting precipitate was collected by filtration to give 200 mg of the product as a light grey solid.MS (ESI+): 301.8 [M+H].?H NMR (400 MHz, CDC13 + D20) ppm: 11.75 (brs, 1H), 8.15 (d, J = 8.8 Hz, 1H), 7.87 (d, J = 2.0 Hz,1H), 7.78 (dd, J1 = 2.0 Hz, J2 = 8.8Hz, 1H), 7.64 (s, 1H).
Reference： [1]Patent: WO2016/128465,2016,A1 .Location in patent: Page/Page column 80

Tags: 1254514-08-3 synthesis path| 1254514-08-3 SDS| 1254514-08-3 COA| 1254514-08-3 purity| 1254514-08-3 application| 1254514-08-3 NMR| 1254514-08-3 COA| 1254514-08-3 structure

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