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[ CAS No. 1214323-32-6 ] {[proInfo.proName]}

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Chemical Structure| 1214323-32-6
Chemical Structure| 1214323-32-6
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Product Details of [ 1214323-32-6 ]

CAS No. :1214323-32-6 MDL No. :MFCD13185793
Formula : C6H3BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CBDQVZVCRLQAOD-UHFFFAOYSA-N
M.W : 236.45 Pubchem ID :52911241
Synonyms :

Calculated chemistry of [ 1214323-32-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.91
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.283 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.459 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.316 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1214323-32-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1214323-32-6 ]

* 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 [ 1214323-32-6 ]

[ 1214323-32-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 67-56-1 ]
  • [ 1214323-32-6 ]
  • [ 1214385-62-2 ]
YieldReaction ConditionsOperation in experiment
76% With sulfuryl dichloride for 5h; Compound 14B: methyl 3-bromo-2-chloroisonicotinate To a stirred solution of 3-bromo-2-chloroisonicotinic acid 14A (1 g, 4.23 mmol) in MeOH (20 mL) at 0 °C under nitrogen was added 50C12 (2.0 mL, 27.4 mmol) drop-wise and the reaction mixture was allowed to stir at 80 °C for 5 h. The reaction mixture was evaporated under reduced pressure, basified with saturated aqueous sodium bicarbonate and extracted with ethyl acetate (2 x 200 mL), the organic layer washed with brine (20 mL), dried over sodium sulfate and concentrated under reduced pressure to get compound-14B (0.8 g, 3.19 mmol, 76 % yield) as a pale brown oil. LCMS: m/z = 252.2 [M+Hf’; ret. time 0.9 mm; condition B.
  • 2
  • [ 1214323-32-6 ]
  • [ 1989745-32-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuryl dichloride / 5 h 2: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane; water / 80 °C / Inert atmosphere
  • 3
  • [ 52200-48-3 ]
  • [ 124-38-9 ]
  • 3-bromo-2-chloroisonicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% Step1: LDA (60 mL, 0.12 mol) was dripped into a solution of compound 81-1 (20 g, 0.1 mol) in THF (200 mL)at -78 C, the reaction mixture was stirred at -78C for 2h. The reaction mixture was poured into dry ice quickly. Thenthe mixture was stirred at room temperature for 30 min, and quenched with H2O in the end. The aqueous phase wasextracted with EtOAc. The combined organic phase was washed with brines, dried over sodium sulfate, and concentratedunder reduced pressure to deliver compound 81-2 (10 g, yield 43%) as white-off solid. MS ESI calcd for C6H3BrClNO2[M+H]+ 236, found 236.
  • 4
  • [ 1214323-32-6 ]
  • [ 1812219-65-0 ]
  • [ 1812219-66-1 ]
YieldReaction ConditionsOperation in experiment
With 2-chloro-1-methyl-pyridinium iodide; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 16h; 81.3 Step 3 Step 3: CMPI (2.2 g, 8.9 mmol) was added into a solution of compound 81-2 (2.1 g, 8.9 mmol), compound 81-4(2.2 g, 8.9 mmol) and DIEA (2.3 g, 17.8 mmol) in acetonitrile (20 mL). The reaction mixture was stirred at room temperaturefor 16h. The crude product was used for the next step directly. MS ESI calcd for C21H23BrClN3O2 [M+H]+ 464, found 464.
  • 5
  • [ 1214323-32-6 ]
  • [ 1804383-86-5 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 25℃; for 2h; 3.3A.3A.5 To a solution of 3-bromo-2-chloroisonicotinic acid (1, 3.0 g, 12.76 mmol) in dichloromethane (20 mL) is added N,N-dimethylformamide (0.09 mL, 1.27 mmol) at 0 °C followed by oxalyl chloride (1.7 mL, 19.14 mmol). Then the reaction mixture is stirred at -25 °C for 2 h. After completion, the reaction mixture is evaporated to dryness under reduced pressure. Crude reaction mixture is diluted with dichloromethane (10 mL) and poured into ice cold aqueous ammonia in a drop wise manner. Precipitated solid is filtered through sintered funnel and dried under vaccum to afford 3-bromo-2-chloroisonicotinamide (2).
  • 6
  • [ 1214323-32-6 ]
  • [ 1214385-62-2 ]
YieldReaction ConditionsOperation in experiment
92% With thionyl chloride In methanol at 0 - 80℃; for 12h; 232.1 Step 1: Methyl 3-bromo-2-chloroisonicotinate To a solution of 3-bromo-2-chloroisonicotinic acid (400 mg, 1.69 mmol) in MeOH (10 mL) was added SOCl2 (1.31 g, 11.00 mmol) dropwise at 0 °C; then the mixture was stirred at 80 °C for 12 hrs. The reaction was concentrated to give a residue which was extracted with EtOAc (10 mL × 3) and saturated aqueous Na2CO3 (10 mL). The organic layer was dried over Na2SO4, filtered and the filtrate was concentrated to afford the title compound (390 mg, 92%) as a brown liquid, which was used without further purification. MS-ESI (m/z) calcd for C7H6BrClNO2 [M+H]+: 249.9/251.9. Found 249.8/251.9.
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