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[ CAS No. 77150-35-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 77150-35-7
Chemical Structure| 77150-35-7
Chemical Structure| 77150-35-7
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Product Details of [ 77150-35-7 ]

CAS No. :77150-35-7 MDL No. :MFCD10699396
Formula : C8H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :YMPLBWWSJVLODH-UHFFFAOYSA-N
M.W :225.04 Pubchem ID :135581657
Synonyms :

Calculated chemistry of [ 77150-35-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.06
TPSA : 45.75 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.415 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.44 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0181 mg/ml ; 0.0000804 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 77150-35-7 ]

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 [ 77150-35-7 ]

* 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 [ 77150-35-7 ]

[ 77150-35-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 77150-35-7 ]
  • [ 125096-72-2 ]
YieldReaction ConditionsOperation in experiment
97.6% With thionyl chloride In N,N-dimethyl-formamide at 80℃; for 25h; Preparation of intermediate i-2 Weigh intermediate i-1 (18 g, 0.080 mol) and place it in a 250 mL eggplant-shaped bottle, add 100 mL thionyl chloride and 1 drop of anhydrous DMF. Reflux at 80 °C for 25 h. TLC monitors the end of the reaction. After the reaction, the mixture was allowed to stand to cool to room temperature, and concentrated in vacuo to remove the solvent.Add dichloromethane to the reaction flask to the fully dissolved state, then slowly pour the product-dissolved dichloromethane solution into ice water, stir for 5 minutes, and separate the organic phase. The organic phase was washed with saturated sodium bicarbonate aqueous solution until the aqueous layer was neutral, the separated organic phase was washed with saturated brine, dried over anhydrous sodium sulfate, and the solvent was evaporated to obtain 19.01 g of yellow solid, with a yield of 97.6%.
With trichlorophosphate Reflux;
  • 2
  • [ 77150-35-7 ]
  • [ 125096-72-2 ]
YieldReaction ConditionsOperation in experiment
97% With thionyl chloride In N,N-dimethyl-formamide at 80℃; for 25h; 4.1.2 Synthesis of intermediate i-2 A mixture of i-1 (18g, 0.08mol), thionyl chloride (100mL) and one drop of DMF was heated at 80°C for 25h. TLC monitored completion of the reaction. Reaction mixture was cooled to room temperature and evaporated to give a residue, which was dissolved in dichloromethane and washed with water and sodium bicarbonate aqueous solution. The organic layer was dried and evaporated to obtain a yellow solid as intermediate i-2 (19.01g, 97.6%). 1H NMR (400MHz, CDCl3) δ 9.18 (s, 1H), 8.32-8.29 (m, 1H), 8.29-8.27 (m, 1H), 7.61 (t, J=8.0Hz, 1H).
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