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[ CAS No. 1214328-96-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1214328-96-7
Chemical Structure| 1214328-96-7
Structure of 1214328-96-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1214328-96-7 ]

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Product Details of [ 1214328-96-7 ]

CAS No. :1214328-96-7 MDL No. :MFCD11976777
Formula : C7H5BrClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :APCPBNNLVCVDPL-UHFFFAOYSA-N
M.W : 250.48 Pubchem ID :46311200
Synonyms :

Calculated chemistry of [ 1214328-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.23
TPSA : 39.19 ?2

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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.118 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.171 mg/ml ; 0.000683 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0666 mg/ml ; 0.000266 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.88

Safety of [ 1214328-96-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1214328-96-7 ]

* 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 [ 1214328-96-7 ]

[ 1214328-96-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1214328-96-7 ]
  • [ 151169-74-3 ]
  • C13H8Cl3NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃;Inert atmosphere; Take compound XIII (1.3g, 5mmol), 2,3-dichlorophenylboronic acid (1.1g, 6mmol), K2CO3 (1.4g, 10mmol), Pd[P(C6H5)3]4 (0.3g, 0.25mmol) In a mixed solution of dioxane (18 mL)/water (2 mL), heat and stir at 100 C. under the protection of nitrogen until TLC indicates that the reaction is complete.After the reaction mixture was cooled to room temperature, it was poured into ice water (20 mL), stirred, and extracted with dichloromethane (20 mL×3). The extracted organic phases were combined, washed with water (50 mL×3), and dried over anhydrous sodium sulfate. The dried organic phase was evaporated on a rotary evaporator to remove the solvent, and the obtained residue was purified by column chromatography to obtain the product XIV-1, 1.2 g, with a yield of 75%.
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